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CHEMBRIDGE-ZINC01124210

 MMsINC code: MMs00665371
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.446 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: 0.0524758  Sterimol/B1: 2.79504  Sterimol/B2: 3.25578  Sterimol/B3: 4.62433
  Sterimol/B4: 6.03758  Sterimol/L: 16.1706 
 
 Surface and Volume Properties
  Accessible surface: 534.399  Positive charged surface: 270.725  Negative charged surface: 263.674  Volume: 272
  Hydrophobic surface: 287.945  Hydrophilic surface: 246.454
 
 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.