Molecule Details

MAR-TRE-9c797165-91 View Submission
Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1
Molecular Properties
SMILES:
Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1
MW: 276.1
Fraction sp3: 0.31
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 80.9
cLogP: 1.91
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5711592291
MolPort: MolPort-026-153-490

Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.646

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.574

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COc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-49
0.521

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Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

MAR-TRE-9c797165-82
0.418

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NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.289

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.253

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.233

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COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.228

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.225

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Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.224

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Cn1cc(-c2nn(C)cc2NC(=O)c2ccn3nccc3n2)cn1

WIL-UNI-2a57d06c-22
0.221

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.221

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.220

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.219

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.216

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NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-76
0.216

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-5e7d1b3e-29
0.215

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.215

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O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14
0.214

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.212

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O=C(Nc1ccc(Cl)cc1O)c1conc1CCl

MAR-TRE-a78003aa-47
0.212

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CC(=O)NCc1nc(CNC(=O)c2cncnc2)cs1

MAR-TRE-be9ff7d2-1
0.212

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CSc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-53
0.211

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.211

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.209

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COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O

MAR-TRE-36bf7dba-52
0.209

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.207

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.207

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.207

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1

CHO-MSK-6e55470f-16
0.205

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.205

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O=C(NCc1nc(-c2nn[nH]n2)cs1)c1cncnc1

MAR-TRE-be9ff7d2-34
0.205

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Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.205

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Nc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-35
0.205

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COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1

JOH-UNI-a5c0a47e-1
0.204

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.204

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.204

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Cc1[nH]c2ncnc(NC(=O)C3CCN(c4ccc(Cl)cn4)CC3)c2c1C

COM-UCB-8c7d23dc-16
0.204

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Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.204

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.203

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NCC(CCC(N)C(=O)O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-34
0.202

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CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-67
0.202

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O=C(Nc1nn2cnnc2s1)c1csc(-c2ccccc2)n1

WIL-UNI-d4749f31-9
0.202

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CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.202

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Cc1ccn2ncc(C(=O)NC(C)c3nnc4c(=O)[nH]ccn34)c2n1

WIL-UNI-2a57d06c-15
0.202

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O=C(O)Cc1csc(CNC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-23
0.200

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CCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)nc2O)[C@@H]1c1ccncc1

MAR-TRE-d0525fbf-72
0.200

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.200

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.200

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CC(=O)OCC(COC(C)=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-48
0.200

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CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCCO

MAR-TRE-36bf7dba-39
0.200

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.200

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NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

ROB-UNI-569bc02e-3
0.200

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COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.200

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CC(C(=O)O)C(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-90
0.200

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.198

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NC(C(=O)O)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-78
0.198

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CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O

MAR-TRE-36bf7dba-11
0.198

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.198

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NCCOCCC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-14
0.198

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.198

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O=C(O)CNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-97
0.198

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.198

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Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1

MAR-TRE-6a44bbf2-55
0.198

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COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-6
0.197

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CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.196

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O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1

MAR-TRE-66ac689e-53
0.196

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Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1

MAR-TRE-f5c2d31c-44
0.195

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O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.195

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O=C(Nc1ccc(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-90
0.195

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.195

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.195

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.195

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.194

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CC(=O)NCc1c[nH]c2c(CCS(C)(=O)=O)cc(C(=O)Nc3ccncc3C)cc12

JPB-FNM-6f110b99-1
0.194

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Cc1cc(C(=O)Nc2cccc3nonc23)c2c(C)noc2n1

WIL-UNI-2a57d06c-30
0.194

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1

JUL-TUD-06b2044f-33
0.194

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.194

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Cc1nnc(CC(C(=O)Nc2c[nH]c3ccccc23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-c1441da0-2
0.193

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.193

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Nc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-84
0.193

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.193

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Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1

MAR-TRE-e82e6c98-11
0.193

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O=C(O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-79
0.193

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CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-666635d5-1
0.193

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CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-c3ea9889-4
0.193

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.193

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COC(=O)CSc1nc(C)c(Cl)c(C)c1C#[SeH]

NIC-UNK-64545e17-1
0.193

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.193

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Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.193

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O=C(O)CNCCNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-31
0.193

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NCCNC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N

NAM-UNK-f7c77a48-1
0.193

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CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1

TAT-ENA-80bfd3e5-38
0.192

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Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1

WIL-UNI-d4749f31-10
0.192

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Cc1nnc(CC(C(=O)NC2=CN=C3C=CC=CC23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-9cbe20c2-2
0.192

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CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1

UNK-UNK-2ede4078-59
0.191

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COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C

LON-WEI-4d77710c-66
0.191

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COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C

LON-WEI-5e7d1b3e-66
0.191

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COCCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-7
0.191

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.191

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000