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ENAMINE-ZINC03604164

 MMsINC code: MMs01521998
Type: Neutral
Formula: C18H17ClN4OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NCc2sccc2)n1CC=C
InChI:   InChI=1/C18H17ClN4OS2/c1-2-9-23-17(13-5-7-14(19)8-6-13)21-22-18(23)26-12-16(24)20-11-15-4-3-10-25-15/h2-8,10H,1,9,11-12H2,(H,20,24)

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Potential Energy
Epot(MMFF94)=67.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.946 g/mol  logS: -7.16385  SlogP: 4.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202544  Sterimol/B1: 2.11608  Sterimol/B2: 3.39288  Sterimol/B3: 3.77682
  Sterimol/B4: 8.73649  Sterimol/L: 21.72 
 
 Surface and Volume Properties
  Accessible surface: 676.04  Positive charged surface: 319.259  Negative charged surface: 356.781  Volume: 358.75
  Hydrophobic surface: 505.951  Hydrophilic surface: 170.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.