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PUBCHEM-ZINC05392765

 MMsINC code: MMs03256014
Type: Neutral
Formula: C8H6ClN3O2S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2scnn2)cc1
InChI:   InChI=1/C8H6ClN3O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,(H,11,12)

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Potential Energy
Epot(MMFF94)=8.97157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.74 g/mol  logS: -3.71922  SlogP: 1.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1443  Sterimol/B1: 3.07246  Sterimol/B2: 3.87462  Sterimol/B3: 4.4015
  Sterimol/B4: 5.35143  Sterimol/L: 12.1151 
 
 Surface and Volume Properties
  Accessible surface: 421.824  Positive charged surface: 160.514  Negative charged surface: 261.31  Volume: 205.375
  Hydrophobic surface: 268.242  Hydrophilic surface: 153.582
 
 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.