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PUBCHEM-ZINC04191609

 MMsINC code: MMs03097934
Type: Neutral
Formula: C12H9ClN2O2S
SMILES:   Clc1ccccc1/C(=N\OC(=O)c1sccc1)/N
InChI:   InChI=1/C12H9ClN2O2S/c13-9-5-2-1-4-8(9)11(14)15-17-12(16)10-6-3-7-18-10/h1-7H,(H2,14,15)

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Potential Energy
Epot(MMFF94)=95.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.735 g/mol  logS: -4.46919  SlogP: 2.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.545e-07  Sterimol/B1: 2.17712  Sterimol/B2: 2.19288  Sterimol/B3: 3.38286
  Sterimol/B4: 4.96757  Sterimol/L: 15.7416 
 
 Surface and Volume Properties
  Accessible surface: 471.459  Positive charged surface: 209.841  Negative charged surface: 261.619  Volume: 236.125
  Hydrophobic surface: 378.352  Hydrophilic surface: 93.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.