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PUBCHEM-ZINC02760111

 MMsINC code: MMs02918259
Type: Neutral
Formula: C12H9ClN2O2S
SMILES:   Clc1sc(cc1)C(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C12H9ClN2O2S/c13-10-6-5-9(18-10)12(17)15-8-3-1-7(2-4-8)11(14)16/h1-6H,(H2,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=48.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.735 g/mol  logS: -4.45921  SlogP: 2.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115067  Sterimol/B1: 2.34381  Sterimol/B2: 2.48892  Sterimol/B3: 2.94479
  Sterimol/B4: 5.07374  Sterimol/L: 16.7766 
 
 Surface and Volume Properties
  Accessible surface: 473.88  Positive charged surface: 194.793  Negative charged surface: 279.086  Volume: 232.75
  Hydrophobic surface: 332.904  Hydrophilic surface: 140.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.