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PUBCHEM-ZINC00002091

 MMsINC code: MMs02625537
Type: Neutral
Formula: C10H9ClN4O2S
SMILES:   Clc1nc(NS(=O)(=O)c2ccc(N)cc2)cnc1
InChI:   InChI=1/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=44.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.727 g/mol  logS: -1.60813  SlogP: 1.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134977  Sterimol/B1: 2.58458  Sterimol/B2: 4.36043  Sterimol/B3: 4.77996
  Sterimol/B4: 5.84482  Sterimol/L: 11.8207 
 
 Surface and Volume Properties
  Accessible surface: 443.434  Positive charged surface: 236.004  Negative charged surface: 207.43  Volume: 226.75
  Hydrophobic surface: 264.026  Hydrophilic surface: 179.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.