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ENAMINE-ZINC05884275

 MMsINC code: MMs01644289
Type: Neutral
Formula: C17H13F3N2O3S
SMILES:   S(=O)(=O)(Nc1cc(nc2c1cccc2)C)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C17H13F3N2O3S/c1-11-10-16(14-4-2-3-5-15(14)21-11)22-26(23,24)13-8-6-12(7-9-13)25-17(18,19)20/h2-10H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.362 g/mol  logS: -5.13798  SlogP: 4.66252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348988  Sterimol/B1: 1.969  Sterimol/B2: 4.89518  Sterimol/B3: 5.20966
  Sterimol/B4: 8.62479  Sterimol/L: 13.0776 
 
 Surface and Volume Properties
  Accessible surface: 562.255  Positive charged surface: 235.057  Negative charged surface: 323.137  Volume: 306.125
  Hydrophobic surface: 353.479  Hydrophilic surface: 208.776
 
 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.