Molecule Details

MAK-UNK-bdda130a-9 View Submission
C=S(=C)(c1c2csc1-c1ccncc1N2)N1CCN(C=O)CC1
Molecular Properties
SMILES:
C=S(=C)(c1c2csc1-c1ccncc1N2)N1CCN(C=O)CC1
MW: 346.481
Fraction sp3: 0.25
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 48.47
cLogP: 2.5836
Covalent Warhead: ✗
Covalent Fragment: ✔️

hyperval_sulfur

aldehyde

Thiocarbonyl group

Filter38_aldehyde

aldehyde

Hetero_hetero

N-S_(not_sulfonamides)

Thiocarbonyl_group

formate_formide

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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C=S(=C)(c1cc2sc1-c1ccncc1N2)N1CCN(C=O)CC1

MAK-UNK-bdda130a-8
0.543

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C=S(=C)(c1ccsc1)N1CCN2C(=O)c3ccncc3NC2C1

MAK-UNK-bdda130a-6
0.293

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C=S(=C)(c1ccsc1)N1CCN2C(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-4
0.276

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C=S(=C)(c1ccsc1)N1CCN2CC1Nc1cnccc1C2=O

MAK-UNK-bdda130a-7
0.265

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C=S(=C)(c1ccsc1)N1CCN2C(=O)C(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-2
0.252

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C=S(=C)(c1ccsc1)N1CCN2C(=O)CC(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-1
0.245

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C=S(=C)(c1ccsc1)N1CCN2CC1c1ccncc1NC2=O

MAK-UNK-bdda130a-5
0.245

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O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.242

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C=S(=C)(c1ccsc1)N1CCN2CC1c1ccncc1NC(=O)C2=O

MAK-UNK-bdda130a-3
0.226

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.222

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Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.218

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Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.210

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Cc1ccncc1NC(=O)CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-3
0.208

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.206

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.205

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.202

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.200

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Cc1ccncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-4
0.200

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.200

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.200

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.200

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.198

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.196

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.195

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.193

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C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-7
0.192

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CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.191

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N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

MAR-TRE-b77b7921-96
0.190

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cncnc3)s2)CC1

NIM-UNI-310206f0-67
0.190

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.188

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.188

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)C2

SAD-SAT-7d5528d9-36
0.187

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.187

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.186

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CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccn2)C1

AUS-ARG-7cfdce8f-1
0.186

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.186

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.186

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.186

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.186

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.184

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.184

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.184

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.184

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.184

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.183

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CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.183

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O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1

MAR-TRE-7f7bb9f0-41
0.183

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.182

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C=CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-18
0.182

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O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cc(Br)cs1

MAR-TRE-b77b7921-87
0.182

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.181

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.181

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.181

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O=C(c1nc(-c2csc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c2)no1)N1CCOCC1

MAT-POS-b5746674-86
0.180

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.180

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-6
0.180

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O=C1Nc2cnccc2C12CCC21Cc2cccc1c2

SAD-SAT-7d5528d9-48
0.180

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.180

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.180

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CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.179

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.179

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.179

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.179

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C=CC(=O)N(CC)CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-2
0.178

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.178

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.178

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O=C1Nc2cnccc2C12CCC21Cc2cccc(c2)C1

SAD-SAT-7d5528d9-44
0.177

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.177

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C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.177

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O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21

MAR-TRE-f6f5f473-51
0.176

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.176

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.176

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.176

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1

SAD-SAT-2fd372d1-9
0.175

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Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1

SAD-SAT-7d5528d9-15
0.175

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CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(S(=O)(=O)c2cccnc2)C1

AUS-ARG-7cfdce8f-17
0.175

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.175

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.175

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ncco3)s2)CC1

NIM-UNI-05f93fcc-9
0.175

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.175

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.175

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.174

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.174

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C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.174

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.174

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-12
0.174

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O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KEN-MCD-4729dc98-1
0.174

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Cc1csc(C(=O)N/N=C/c2cccnc2)c1N

ROD-LAS-d5538ff9-7
0.173

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.172

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-11
0.172

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.172

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.172

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.172

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.172

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.172

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.172

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.172

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O=C(NCC1=CS(=O)(=O)c2ccccc21)c1cncnc1

MAR-TRE-92684b97-44
0.172

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.171

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-12
0.171

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Discussion:

Contributor: Maksym Voznyy - Thu, 26 Mar 2020 14:45:06 +0000