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IBS-ZINC06669728

 MMsINC code: MMs01965090
Type: Neutral
Formula: C17H16N2O4S
SMILES:   S(=O)(=O)(\C(=C/Nc1cc(OC)ccc1)\C#N)c1ccc(OC)cc1
InChI:   InChI=1/C17H16N2O4S/c1-22-14-6-8-16(9-7-14)24(20,21)17(11-18)12-19-13-4-3-5-15(10-13)23-2/h3-10,12,19H,1-2H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -3.93262  SlogP: 2.95458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680609  Sterimol/B1: 1.97804  Sterimol/B2: 3.33572  Sterimol/B3: 5.0125
  Sterimol/B4: 7.5746  Sterimol/L: 18.2567 
 
 Surface and Volume Properties
  Accessible surface: 593.03  Positive charged surface: 337.26  Negative charged surface: 255.77  Volume: 313
  Hydrophobic surface: 446.715  Hydrophilic surface: 146.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.