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ASINEX-ZINC04954391

 MMsINC code: MMs00412712
Type: Neutral
Formula: C9H8ClN3O2S2
SMILES:   Clc1sc(nn1)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H8ClN3O2S2/c1-6-2-4-7(5-3-6)17(14,15)13-9-12-11-8(10)16-9/h2-5H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=12.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.767 g/mol  logS: -4.79488  SlogP: 2.30072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115722  Sterimol/B1: 3.28152  Sterimol/B2: 4.14688  Sterimol/B3: 4.34252
  Sterimol/B4: 6.33677  Sterimol/L: 12.8647 
 
 Surface and Volume Properties
  Accessible surface: 455.593  Positive charged surface: 162.496  Negative charged surface: 293.098  Volume: 223.125
  Hydrophobic surface: 325.735  Hydrophilic surface: 129.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.