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NCID-ZINC05179848

 MMsINC code: MMs02446230
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1cccc1\C=N/NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O2S2/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3/b13-9-

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Potential Energy
Epot(MMFF94)=85.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.79323  SlogP: 2.36892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144578  Sterimol/B1: 2.53744  Sterimol/B2: 3.06438  Sterimol/B3: 5.37525
  Sterimol/B4: 6.5192  Sterimol/L: 14.5167 
 
 Surface and Volume Properties
  Accessible surface: 484.989  Positive charged surface: 237.106  Negative charged surface: 247.883  Volume: 243.75
  Hydrophobic surface: 379.731  Hydrophilic surface: 105.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.