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PUBCHEM-ZINC02546552

 MMsINC code: MMs02898803
Type: Neutral
Formula: C15H11NO3S
SMILES:   S(c1ccccc1)c1oc(cc1)\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C15H11NO3S/c1-18-15(17)11(10-16)9-12-7-8-14(19-12)20-13-5-3-2-4-6-13/h2-9H,1H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -5.56748  SlogP: 3.51078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730272  Sterimol/B1: 2.37222  Sterimol/B2: 3.9524  Sterimol/B3: 4.16538
  Sterimol/B4: 6.32305  Sterimol/L: 16.0641 
 
 Surface and Volume Properties
  Accessible surface: 520.433  Positive charged surface: 287.477  Negative charged surface: 232.957  Volume: 261.25
  Hydrophobic surface: 419.721  Hydrophilic surface: 100.712
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.