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ASINEX-ZINC00912251

 MMsINC code: MMs00216803
Type: Neutral
Formula: C15H10F3N3O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H10F3N3O3S/c16-15(17,18)9-3-1-4-10(7-9)19-12(22)8-25-14-21-20-13(24-14)11-5-2-6-23-11/h1-7H,8H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4705 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: 0.00942181  Sterimol/B1: 2.42315  Sterimol/B2: 2.83468  Sterimol/B3: 3.47996
  Sterimol/B4: 6.03608  Sterimol/L: 19.8437 
 
 Surface and Volume Properties
  Accessible surface: 580.312  Positive charged surface: 232.2  Negative charged surface: 348.112  Volume: 290.125
  Hydrophobic surface: 313.511  Hydrophilic surface: 266.801
 
 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.