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PUBCHEM-ZINC06205921

 MMsINC code: MMs03613645
Type: Neutral
Formula: C13H15NO3S
SMILES:   S(CC)c1oc(cc1\C=C(\C#N)/C(OCC)=O)C
InChI:   InChI=1/C13H15NO3S/c1-4-16-12(15)11(8-14)7-10-6-9(3)17-13(10)18-5-2/h6-7H,4-5H2,1-3H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -4.55851  SlogP: 3.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018891  Sterimol/B1: 2.61573  Sterimol/B2: 2.86332  Sterimol/B3: 4.4476
  Sterimol/B4: 6.08336  Sterimol/L: 16.574 
 
 Surface and Volume Properties
  Accessible surface: 535.142  Positive charged surface: 325.965  Negative charged surface: 209.177  Volume: 255.125
  Hydrophobic surface: 358.47  Hydrophilic surface: 176.672
 
 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.