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KEYORGANICS-ZINC01397774

 MMsINC code: MMs02104358
Type: Neutral
Formula: C11H10ClN3O2S
SMILES:   Clc1ccc(Nc2nnc(S(=O)(=O)C)cc2)cc1
InChI:   InChI=1/C11H10ClN3O2S/c1-18(16,17)11-7-6-10(14-15-11)13-9-4-2-8(12)3-5-9/h2-7H,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=79.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.739 g/mol  logS: -3.23738  SlogP: 2.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417628  Sterimol/B1: 2.31025  Sterimol/B2: 3.12384  Sterimol/B3: 4.35328
  Sterimol/B4: 5.63807  Sterimol/L: 14.9265 
 
 Surface and Volume Properties
  Accessible surface: 477.121  Positive charged surface: 203.564  Negative charged surface: 273.557  Volume: 233.375
  Hydrophobic surface: 353.925  Hydrophilic surface: 123.196
 
 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.