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ENAMINE-ZINC06646355

 MMsINC code: MMs01689138
Type: Neutral
Formula: C18H17NO4S
SMILES:   S(=O)(=O)(\C(=C/c1cc(OC)cc(OC)c1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C18H17NO4S/c1-13-4-6-17(7-5-13)24(20,21)18(12-19)10-14-8-15(22-2)11-16(9-14)23-3/h4-11H,1-3H3/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -4.81689  SlogP: 3.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085429  Sterimol/B1: 2.29599  Sterimol/B2: 4.16363  Sterimol/B3: 5.38864
  Sterimol/B4: 6.68979  Sterimol/L: 16.6877 
 
 Surface and Volume Properties
  Accessible surface: 586.919  Positive charged surface: 350.018  Negative charged surface: 236.902  Volume: 315.625
  Hydrophobic surface: 463.498  Hydrophilic surface: 123.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.