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ENAMINE-ZINC03259216

 MMsINC code: MMs01335630
Type: Neutral
Formula: C17H16N2O4S
SMILES:   S(=O)(=O)(NCC(OCc1ccc(cc1)C#N)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O4S/c1-13-2-8-16(9-3-13)24(21,22)19-11-17(20)23-12-15-6-4-14(10-18)5-7-15/h2-9,19H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -4.22378  SlogP: 2.1548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589382  Sterimol/B1: 2.31418  Sterimol/B2: 3.3576  Sterimol/B3: 4.12296
  Sterimol/B4: 8.01522  Sterimol/L: 18.357 
 
 Surface and Volume Properties
  Accessible surface: 617.349  Positive charged surface: 323.435  Negative charged surface: 293.913  Volume: 311.25
  Hydrophobic surface: 405.283  Hydrophilic surface: 212.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.