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ENAMINE-ZINC04836062

 MMsINC code: MMs01555782
Type: Neutral
Formula: C19H14N2O2S
SMILES:   S(Cc1ccc(cc1)-c1ccccc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C19H14N2O2S/c1-2-5-15(6-3-1)16-10-8-14(9-11-16)13-24-19-21-20-18(23-19)17-7-4-12-22-17/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.399 g/mol  logS: -8.73678  SlogP: 5.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221347  Sterimol/B1: 3.2769  Sterimol/B2: 3.62627  Sterimol/B3: 3.62818
  Sterimol/B4: 3.69107  Sterimol/L: 21.8016 
 
 Surface and Volume Properties
  Accessible surface: 603.516  Positive charged surface: 269.399  Negative charged surface: 323.046  Volume: 314
  Hydrophobic surface: 476.257  Hydrophilic surface: 127.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.