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PUBCHEM-ZINC02862261

 MMsINC code: MMs02944768
Type: Neutral
Formula: C12H9ClN2O2S
SMILES:   Clc1cc(NNC(=O)C(=O)c2sccc2)ccc1
InChI:   InChI=1/C12H9ClN2O2S/c13-8-3-1-4-9(7-8)14-15-12(17)11(16)10-5-2-6-18-10/h1-7,14H,(H,15,17)

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Potential Energy
Epot(MMFF94)=84.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.735 g/mol  logS: -3.92447  SlogP: 2.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80657e-07  Sterimol/B1: 2.17896  Sterimol/B2: 2.19104  Sterimol/B3: 2.97658
  Sterimol/B4: 6.02059  Sterimol/L: 15.9829 
 
 Surface and Volume Properties
  Accessible surface: 480.574  Positive charged surface: 187.747  Negative charged surface: 292.828  Volume: 237.125
  Hydrophobic surface: 388.369  Hydrophilic surface: 92.205
 
 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.