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IFLAB-ZINC04140268

 MMsINC code: MMs02022303
Type: Neutral
Formula: C16H14F3N3O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c1cccnc1
InChI:   InChI=1/C16H14F3N3O3S/c1-22-14(24)21-12(9-4-2-6-20-8-9)11(15(22,25)16(17,18)19)13(23)10-5-3-7-26-10/h2-8,11-12,25H,1H3,(H,21,24)/t11-,12+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=74.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.366 g/mol  logS: -2.75575  SlogP: 3.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186535  Sterimol/B1: 1.98317  Sterimol/B2: 4.15104  Sterimol/B3: 4.5743
  Sterimol/B4: 8.49417  Sterimol/L: 14.007 
 
 Surface and Volume Properties
  Accessible surface: 520.103  Positive charged surface: 279.105  Negative charged surface: 240.998  Volume: 301.875
  Hydrophobic surface: 351.269  Hydrophilic surface: 168.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.