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OTAVA-ZINC01295781

 MMsINC code: MMs02560616
Type: Neutral
Formula: C15H12F3N3O3S
SMILES:   s1cccc1C1NC(=O)NC(O)(C(F)(F)F)C1C(=O)c1cccnc1
InChI:   InChI=1/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)8-3-1-5-19-7-8)11(20-13(23)21-14)9-4-2-6-25-9/h1-7,10-11,24H,(H2,20,21,23)/t10-,11+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=71.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.339 g/mol  logS: -2.86174  SlogP: 2.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151364  Sterimol/B1: 2.18918  Sterimol/B2: 3.57939  Sterimol/B3: 3.6331
  Sterimol/B4: 7.08835  Sterimol/L: 11.936 
 
 Surface and Volume Properties
  Accessible surface: 489.583  Positive charged surface: 241.68  Negative charged surface: 247.902  Volume: 284.875
  Hydrophobic surface: 265.894  Hydrophilic surface: 223.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.