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CHEMDIV-ZINC03030926

 MMsINC code: MMs00905335
Type: Neutral
Formula: C16H15NO2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(OC)=O
InChI:   InChI=1/C16H15NO2S/c1-11-3-5-12(6-4-11)10-17-13-7-8-20-15(13)9-14(17)16(18)19-2/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -3.96781  SlogP: 4.11252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138454  Sterimol/B1: 2.78427  Sterimol/B2: 4.53938  Sterimol/B3: 4.79523
  Sterimol/B4: 7.26129  Sterimol/L: 13.1194 
 
 Surface and Volume Properties
  Accessible surface: 504.943  Positive charged surface: 277.488  Negative charged surface: 227.455  Volume: 273
  Hydrophobic surface: 453.806  Hydrophilic surface: 51.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.