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PUBCHEM-ZINC06562691

 MMsINC code: MMs03796670
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)=74.0511 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: 0.0265349  Sterimol/B1: 2.90451  Sterimol/B2: 3.02886  Sterimol/B3: 3.1659
  Sterimol/B4: 5.52686  Sterimol/L: 17.4595 
 
 Surface and Volume Properties
  Accessible surface: 522.876  Positive charged surface: 313.974  Negative charged surface: 208.903  Volume: 264.75
  Hydrophobic surface: 350.717  Hydrophilic surface: 172.159
 
 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.