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OTAVA-ZINC01921099

 MMsINC code: MMs02567104
Type: Neutral
Formula: C12H10ClN3O3S
SMILES:   Clc1ccc(SCC(=O)NC=2NC(=O)NC(=O)C=2)cc1
InChI:   InChI=1/C12H10ClN3O3S/c13-7-1-3-8(4-2-7)20-6-11(18)14-9-5-10(17)16-12(19)15-9/h1-5H,6H2,(H3,14,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=1.81149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.749 g/mol  logS: -4.49041  SlogP: 1.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00333945  Sterimol/B1: 2.26277  Sterimol/B2: 2.48667  Sterimol/B3: 2.80685
  Sterimol/B4: 5.30132  Sterimol/L: 17.5823 
 
 Surface and Volume Properties
  Accessible surface: 508.99  Positive charged surface: 230.406  Negative charged surface: 278.583  Volume: 250.25
  Hydrophobic surface: 273.68  Hydrophilic surface: 235.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.