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ENAMINE-ZINC05163828

 MMsINC code: MMs01594089
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1ccc(C)c1\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H12N2O2S2/c1-10-7-8-17-12(10)9-13-14-18(15,16)11-5-3-2-4-6-11/h2-9,14H,1H3/b13-9+

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Potential Energy
Epot(MMFF94)=74.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.47978  SlogP: 2.36892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970446  Sterimol/B1: 2.88078  Sterimol/B2: 3.71964  Sterimol/B3: 5.33313
  Sterimol/B4: 5.82919  Sterimol/L: 13.2463 
 
 Surface and Volume Properties
  Accessible surface: 493.481  Positive charged surface: 236.055  Negative charged surface: 257.426  Volume: 246.5
  Hydrophobic surface: 385.148  Hydrophilic surface: 108.333
 
 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.