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ENAMINE-ZINC03351991

 MMsINC code: MMs01390205
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S(c1ccccc1C#N)c1ccccc1C(OCC(=O)N(C)C)=O
InChI:   InChI=1/C18H16N2O3S/c1-20(2)17(21)12-23-18(22)14-8-4-6-10-16(14)24-15-9-5-3-7-13(15)11-19/h3-10H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.02938  SlogP: 2.95448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486394  Sterimol/B1: 3.8151  Sterimol/B2: 4.09453  Sterimol/B3: 5.03649
  Sterimol/B4: 5.71669  Sterimol/L: 18.1605 
 
 Surface and Volume Properties
  Accessible surface: 599.995  Positive charged surface: 370.661  Negative charged surface: 229.335  Volume: 318.25
  Hydrophobic surface: 455.095  Hydrophilic surface: 144.9
 
 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.