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CHEMBRIDGE-ZINC01124208

 MMsINC code: MMs00665370
Type: Neutral
Formula: C14H12F3N3O2S
SMILES:   S1C=2N(CCN=2)C(=O)C1CC(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H12F3N3O2S/c15-14(16,17)8-2-1-3-9(6-8)19-11(21)7-10-12(22)20-5-4-18-13(20)23-10/h1-3,6,10H,4-5,7H2,(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.329 g/mol  logS: -4.41962  SlogP: 2.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293885  Sterimol/B1: 2.91045  Sterimol/B2: 3.05161  Sterimol/B3: 3.64016
  Sterimol/B4: 5.87382  Sterimol/L: 15.9848 
 
 Surface and Volume Properties
  Accessible surface: 530.896  Positive charged surface: 268.731  Negative charged surface: 262.165  Volume: 273.25
  Hydrophobic surface: 284.471  Hydrophilic surface: 246.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.