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ENAMINE-ZINC03575034

 MMsINC code: MMs01515392
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1c(ccc1\C=N\NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C12H12N2O2S2/c1-10-7-8-11(17-10)9-13-14-18(15,16)12-5-3-2-4-6-12/h2-9,14H,1H3/b13-9+

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Potential Energy
Epot(MMFF94)=71.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.6327  SlogP: 2.36892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797508  Sterimol/B1: 2.82377  Sterimol/B2: 3.90054  Sterimol/B3: 3.98197
  Sterimol/B4: 6.25694  Sterimol/L: 13.9264 
 
 Surface and Volume Properties
  Accessible surface: 497.977  Positive charged surface: 249.515  Negative charged surface: 248.462  Volume: 246.125
  Hydrophobic surface: 386.235  Hydrophilic surface: 111.742
 
 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.