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IBS-ZINC01020486

 MMsINC code: MMs01760382
Type: Neutral
Formula: C18H14ClN5OS
SMILES:   Clc1cc(ccc1)CSc1nnc(n1Cc1occc1)-c1nccnc1
InChI:   InChI=1/C18H14ClN5OS/c19-14-4-1-3-13(9-14)12-26-18-23-22-17(16-10-20-6-7-21-16)24(18)11-15-5-2-8-25-15/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.863 g/mol  logS: -5.66037  SlogP: 4.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549866  Sterimol/B1: 2.48369  Sterimol/B2: 3.58331  Sterimol/B3: 4.7369
  Sterimol/B4: 7.00565  Sterimol/L: 17.9881 
 
 Surface and Volume Properties
  Accessible surface: 621.211  Positive charged surface: 337.105  Negative charged surface: 284.106  Volume: 339.25
  Hydrophobic surface: 516.159  Hydrophilic surface: 105.052
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.