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ENAMINE-ZINC04242399

 MMsINC code: MMs01536703
Type: Neutral
Formula: C17H15ClN2O3S
SMILES:   Clc1sc(cc1)C(OCC(=O)N(CCC#N)c1ccc(cc1)C)=O
InChI:   InChI=1/C17H15ClN2O3S/c1-12-3-5-13(6-4-12)20(10-2-9-19)16(21)11-23-17(22)14-7-8-15(18)24-14/h3-8H,2,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.837 g/mol  logS: -5.24248  SlogP: 3.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496832  Sterimol/B1: 3.39909  Sterimol/B2: 3.79018  Sterimol/B3: 3.86685
  Sterimol/B4: 9.48568  Sterimol/L: 17.841 
 
 Surface and Volume Properties
  Accessible surface: 623.062  Positive charged surface: 289.656  Negative charged surface: 333.406  Volume: 323.625
  Hydrophobic surface: 472.427  Hydrophilic surface: 150.635
 
 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.