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ENAMINE-ZINC01617219

 MMsINC code: MMs01242999
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1c(cc(cc1C)C)C)c1ccccc1
InChI:   InChI=1/C16H18N2O2S/c1-12-9-13(2)16(14(3)10-12)11-17-18-21(19,20)15-7-5-4-6-8-15/h4-11,18H,1-3H3/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.9344  SlogP: 2.92426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108705  Sterimol/B1: 2.70826  Sterimol/B2: 3.70953  Sterimol/B3: 4.74952
  Sterimol/B4: 6.64651  Sterimol/L: 14.1213 
 
 Surface and Volume Properties
  Accessible surface: 532.549  Positive charged surface: 296.472  Negative charged surface: 236.077  Volume: 288.75
  Hydrophobic surface: 429.967  Hydrophilic surface: 102.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.