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CHEMBRIDGE-ZINC01068877

 MMsINC code: MMs00657679
Type: Neutral
Formula: C18H14ClN5OS
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSc1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C18H14ClN5OS/c1-24-17(13-5-3-2-4-6-13)21-22-18(24)26-11-15-20-16(23-25-15)12-7-9-14(19)10-8-12/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=84.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.863 g/mol  logS: -8.48723  SlogP: 5.1034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299115  Sterimol/B1: 2.19569  Sterimol/B2: 2.48808  Sterimol/B3: 4.99503
  Sterimol/B4: 5.24905  Sterimol/L: 22.2727 
 
 Surface and Volume Properties
  Accessible surface: 635.82  Positive charged surface: 307.13  Negative charged surface: 328.69  Volume: 337.125
  Hydrophobic surface: 507.907  Hydrophilic surface: 127.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.