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ASINEX-ZINC02489023

 MMsINC code: MMs00273158
Type: Neutral
Formula: C14H14F3N3O3S
SMILES:   S(CC(=O)NCCOC)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C14H14F3N3O3S/c1-22-6-4-18-12(21)8-24-13-19-9(10-3-2-5-23-10)7-11(20-13)14(15,16)17/h2-3,5,7H,4,6,8H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.344 g/mol  logS: -5.39819  SlogP: 2.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147148  Sterimol/B1: 2.40573  Sterimol/B2: 3.53001  Sterimol/B3: 4.34622
  Sterimol/B4: 5.39846  Sterimol/L: 19.5947 
 
 Surface and Volume Properties
  Accessible surface: 605.857  Positive charged surface: 336.973  Negative charged surface: 268.885  Volume: 296.625
  Hydrophobic surface: 377.425  Hydrophilic surface: 228.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.