Molecule Details

MAT-POS-ea426761-50 View Submission
c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1
Molecular Properties
SMILES:
c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1
MW: 230.06
Fraction sp3: 0.09
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 46.5
cLogP: 2.38
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3159718841
MolPort: MolPort-019-897-739

CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.440

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.317

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CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.310

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.279

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.260

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.259

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.257

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.254

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c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.250

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.247

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O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1

NIM-UNI-7ba87d62-4
0.245

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.243

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.243

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.243

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.243

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CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1

MAK-UNK-0955449e-8
0.241

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.240

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

PET-UNK-7374c256-1
0.240

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-7
0.240

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.237

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Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.235

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.235

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Cc1nnn(CC(=O)N(Cc2ccsc2)c2ccc(N(C)C)cc2)c1C

PET-UNK-b75fdf9f-3
0.233

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CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1

MAT-POS-ea426761-52
0.228

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.227

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.226

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.226

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-1
0.226

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CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.226

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.225

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.225

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.224

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CCC1(c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)CC1

RUT-UNI-630c5802-27
0.223

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CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4
0.222

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.222

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1

ALP-POS-c59291d4-1
0.220

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.219

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.219

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CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-1901c25b-2
0.218

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CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.217

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1

ALP-POS-c0c213c9-5
0.216

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.216

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.215

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c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.214

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O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1

UNK-UNK-2ede4078-44
0.214

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-d2866bdf-1
0.214

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1

RAL-THA-4a5dabff-3
0.214

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COC(C)CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-19
0.212

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3c[nH]cn3)s2)CC1

NIM-UNI-05f93fcc-17
0.211

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Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.210

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CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ROB-IMP-e811baff-1
0.210

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.209

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.208

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COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.208

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCc2ccsc2)CCN1

KUS-THE-322b9b63-17
0.208

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.206

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.206

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-2
0.206

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.206

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c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1

JAR-KUA-672ec752-7
0.204

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnn2)cc1

RAL-THA-d07c7800-3
0.204

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CC(C)Cc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-24
0.204

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CN(CCO)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-26
0.204

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CC(C)(C(N)=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c0c213c9-6
0.204

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-8
0.204

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.203

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.203

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CC(CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21)N(C)C

RUT-UNI-630c5802-18
0.202

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1

ALP-POS-c59291d4-3
0.202

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Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1

RUT-UNI-630c5802-25
0.200

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Cc1ccc(-n2cnn(CC(O)Cc3ccsc3)c2=O)cc1

MAK-UNK-acefcb18-15
0.200

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-n3cnnc3)cc2)nn1

ALP-POS-c0c213c9-11
0.198

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CCC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-20
0.198

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.196

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-4
0.196

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2
0.196

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.196

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Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.196

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.196

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Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1

MAK-UNK-e4a48a85-16
0.195

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CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.194

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.194

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.194

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1

RAL-THA-d07c7800-5
0.193

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.192

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.192

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.191

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1

ALP-POS-c0c213c9-12
0.190

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CC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-17
0.190

View
O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.190

View
CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.190

View
Fc1ccc(Cn2cnc3ccccc32)cc1

MAT-POS-162a9720-10
0.190

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

MAT-POS-ffe83904-1
0.190

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O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-5e7d1b3e-25
0.189

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-4d77710c-25
0.189

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

MAT-POS-ea426761-45
0.189

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.189

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1

WAR-XCH-e55cba98-8
0.189

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-1
0.189

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O=C(Cc1n[nH]c2ccccc12)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-8ed8d9ec-12
0.189

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000