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PUBCHEM-ZINC05780439

 MMsINC code: MMs03383361
Type: Neutral
Formula: C13H14ClN3O2S2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)NC(=O)NC(C)C
InChI:   InChI=1/C13H14ClN3O2S2/c1-7(2)15-12(19)17-11(18)6-20-13-16-9-5-8(14)3-4-10(9)21-13/h3-5,7H,6H2,1-2H3,(H2,15,17,18,19)

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Potential Energy
Epot(MMFF94)=24.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.859 g/mol  logS: -5.48294  SlogP: 3.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156499  Sterimol/B1: 2.4626  Sterimol/B2: 3.04032  Sterimol/B3: 4.04179
  Sterimol/B4: 5.02575  Sterimol/L: 20.5248 
 
 Surface and Volume Properties
  Accessible surface: 584.609  Positive charged surface: 295.873  Negative charged surface: 288.735  Volume: 293.25
  Hydrophobic surface: 372.536  Hydrophilic surface: 212.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.