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ENAMINE-ZINC00571956

 MMsINC code: MMs01233430
Type: Neutral
Formula: C13H13NO2S
SMILES:   S(=O)(=O)(NC1CC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H13NO2S/c15-17(16,14-12-6-7-12)13-8-5-10-3-1-2-4-11(10)9-13/h1-5,8-9,12,14H,6-7H2

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Potential Energy
Epot(MMFF94)=31.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.65312  SlogP: 2.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134755  Sterimol/B1: 3.1738  Sterimol/B2: 3.53123  Sterimol/B3: 4.86013
  Sterimol/B4: 5.04475  Sterimol/L: 13.5097 
 
 Surface and Volume Properties
  Accessible surface: 460.527  Positive charged surface: 230.925  Negative charged surface: 218.531  Volume: 227.25
  Hydrophobic surface: 337.834  Hydrophilic surface: 122.693
 
 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.