Molecule Details

MAK-UNK-ed378e62-24 View Submission
N#Cc1nccc(Nc2ccsc2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Nc2ccsc2)n1
MW: 202.03
Fraction sp3: 0.0
HBA: 5
HBD: 1
Rotatable Bonds: 2
TPSA: 61.6
cLogP: 2.15
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-8654325447

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.509

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.482

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.460

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.455

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.421

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.407

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.390

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.381

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.365

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.360

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.357

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.357

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.327

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.327

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.306

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.303

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.303

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.299

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.298

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.298

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.288

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.288

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.284

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.274

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.273

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.270

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.270

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.270

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.270

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.269

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.266

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.259

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.257

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.254

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.254

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.254

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.250

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.250

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.250

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.245

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.244

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.242

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.235

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.227

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.227

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.224

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.221

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.221

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.215

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.214

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.214

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Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1

KEI-TRE-fa9ada3e-18
0.213

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.211

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.211

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.210

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.209

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.206

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.206

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.204

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.204

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.204

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.204

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.203

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.203

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.203

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.200

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.200

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.198

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NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1

MAR-TRE-85681e92-100
0.198

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.196

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.193

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CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.192

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.191

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.191

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N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-02570321-1
0.190

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.190

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.189

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.189

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.188

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.188

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.186

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.186

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.186

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.185

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.184

View
Cc1ccc(C2OCC(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-6
0.183

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.183

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.182

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.182

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.182

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.182

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.179

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.179

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.179

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.179

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.179

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.179

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N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1

MAT-POS-e10a589d-4
0.179

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.178

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.176

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000