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PUBCHEM-ZINC00080472

 MMsINC code: MMs02631903
Type: Neutral
Formula: C13H11ClN2O3S
SMILES:   Clc1cc(NC(=O)Nc2ccsc2C(OC)=O)ccc1
InChI:   InChI=1/C13H11ClN2O3S/c1-19-12(17)11-10(5-6-20-11)16-13(18)15-9-4-2-3-8(14)7-9/h2-7H,1H3,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=51.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.761 g/mol  logS: -4.17474  SlogP: 3.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184219  Sterimol/B1: 2.55923  Sterimol/B2: 2.78577  Sterimol/B3: 3.34913
  Sterimol/B4: 7.4363  Sterimol/L: 16.4006 
 
 Surface and Volume Properties
  Accessible surface: 514.885  Positive charged surface: 260.638  Negative charged surface: 254.248  Volume: 259.75
  Hydrophobic surface: 431.048  Hydrophilic surface: 83.837
 
 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.