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PUBCHEM-ZINC06535689

 MMsINC code: MMs03786707
Type: Neutral
Formula: C11H9ClN6S
SMILES:   Clc1ccc(cc1)CSC1=NC(=NC2=NN=NC12)N
InChI:   InChI=1/C11H9ClN6S/c12-7-3-1-6(2-4-7)5-19-10-8-9(17-18-16-8)14-11(13)15-10/h1-4,8H,5H2,(H2,13,14,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.754 g/mol  logS: -4.92708  SlogP: 2.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820296  Sterimol/B1: 2.36251  Sterimol/B2: 4.60025  Sterimol/B3: 4.60678
  Sterimol/B4: 4.8103  Sterimol/L: 15.196 
 
 Surface and Volume Properties
  Accessible surface: 483.942  Positive charged surface: 220.068  Negative charged surface: 233.123  Volume: 241.125
  Hydrophobic surface: 285.742  Hydrophilic surface: 198.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.