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ENAMINE-ZINC03316295

 MMsINC code: MMs01367114
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccccc1C)c1cc(ccc1C)C
InChI:   InChI=1/C16H18N2O2S/c1-12-8-9-14(3)16(10-12)21(19,20)18-17-11-15-7-5-4-6-13(15)2/h4-11,18H,1-3H3/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.62095  SlogP: 2.92426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157355  Sterimol/B1: 2.0387  Sterimol/B2: 4.09312  Sterimol/B3: 4.68819
  Sterimol/B4: 7.68055  Sterimol/L: 13.1269 
 
 Surface and Volume Properties
  Accessible surface: 530.822  Positive charged surface: 296.99  Negative charged surface: 233.832  Volume: 288.875
  Hydrophobic surface: 439.995  Hydrophilic surface: 90.827
 
 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.