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OTAVA-ZINC05372454

 MMsINC code: MMs02593343
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C/c1ccc(OCC=C)cc1
InChI:   InChI=1/C15H14N2O2S/c1-2-9-19-12-5-3-11(4-6-12)10-13-14(18)17-8-7-16-15(17)20-13/h2-6,10H,1,7-9H2/b13-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -3.77489  SlogP: 2.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012451  Sterimol/B1: 2.25852  Sterimol/B2: 3.08653  Sterimol/B3: 3.39608
  Sterimol/B4: 4.56878  Sterimol/L: 18.2352 
 
 Surface and Volume Properties
  Accessible surface: 528.642  Positive charged surface: 314.761  Negative charged surface: 213.881  Volume: 265.5
  Hydrophobic surface: 352.287  Hydrophilic surface: 176.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.