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NCID-ZINC04773541

 MMsINC code: MMs02403367
Type: Neutral
Formula: C13H15NO2S
SMILES:   S1CC(C(OCC)=O)=C(Nc2ccccc2)C1
InChI:   InChI=1/C13H15NO2S/c1-2-16-13(15)11-8-17-9-12(11)14-10-6-4-3-5-7-10/h3-7,14H,2,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=58.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -3.6384  SlogP: 2.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942616  Sterimol/B1: 2.89814  Sterimol/B2: 3.31844  Sterimol/B3: 3.81832
  Sterimol/B4: 7.03266  Sterimol/L: 13.9551 
 
 Surface and Volume Properties
  Accessible surface: 485.237  Positive charged surface: 308.737  Negative charged surface: 176.499  Volume: 239.875
  Hydrophobic surface: 354.29  Hydrophilic surface: 130.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.