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ENAMINE-ZINC00393968

 MMsINC code: MMs01229748
Type: Neutral
Formula: C13H13NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccccc1
InChI:   InChI=1/C13H13NO2S/c1-11-7-5-6-10-13(11)14-17(15,16)12-8-3-2-4-9-12/h2-10,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.20719  SlogP: 2.79582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30358  Sterimol/B1: 2.07605  Sterimol/B2: 2.56805  Sterimol/B3: 5.68478
  Sterimol/B4: 6.48136  Sterimol/L: 10.6409 
 
 Surface and Volume Properties
  Accessible surface: 437.827  Positive charged surface: 224.137  Negative charged surface: 213.69  Volume: 227.75
  Hydrophobic surface: 363.515  Hydrophilic surface: 74.312
 
 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.