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APOLLO-ZINC02506136

 MMsINC code: MMs00052288
Type: Neutral
Formula: C8H7ClN2OS
SMILES:   ClC(=O)c1sc2n(nc(c2c1)C)C
InChI:   InChI=1/C8H7ClN2OS/c1-4-5-3-6(7(9)12)13-8(5)11(2)10-4/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.676 g/mol  logS: -3.57232  SlogP: 2.68142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290767  Sterimol/B1: 1.969  Sterimol/B2: 2.51214  Sterimol/B3: 2.5132
  Sterimol/B4: 7.09574  Sterimol/L: 11.8105 
 
 Surface and Volume Properties
  Accessible surface: 385.754  Positive charged surface: 170.526  Negative charged surface: 209.55  Volume: 180.5
  Hydrophobic surface: 254.474  Hydrophilic surface: 131.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.