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ENAMINE-ZINC03275565

 MMsINC code: MMs01345060
Type: Neutral
Formula: C15H10F3N3O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(F)(F)F)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H10F3N3O3S/c16-15(17,18)9-3-5-10(6-4-9)19-12(22)8-25-14-21-20-13(24-14)11-2-1-7-23-11/h1-7H,8H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.323 g/mol  logS: -7.59548  SlogP: 4.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00806896  Sterimol/B1: 2.73876  Sterimol/B2: 2.74394  Sterimol/B3: 3.77237
  Sterimol/B4: 3.77505  Sterimol/L: 20.9394 
 
 Surface and Volume Properties
  Accessible surface: 582.639  Positive charged surface: 231.922  Negative charged surface: 350.717  Volume: 289.25
  Hydrophobic surface: 312.84  Hydrophilic surface: 269.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.