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ENAMINE-ZINC03293336

 MMsINC code: MMs01354481
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H19NO2S/c1-12-9-10-16(11-13(12)2)20(18,19)17-14(3)15-7-5-4-6-8-15/h4-11,14,17H,1-3H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.26581  SlogP: 3.43844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222179  Sterimol/B1: 3.50421  Sterimol/B2: 3.81335  Sterimol/B3: 4.67363
  Sterimol/B4: 6.64211  Sterimol/L: 13.3004 
 
 Surface and Volume Properties
  Accessible surface: 523.456  Positive charged surface: 281.386  Negative charged surface: 242.07  Volume: 282.25
  Hydrophobic surface: 434.267  Hydrophilic surface: 89.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.