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ENAMINE-ZINC00495314

 MMsINC code: MMs01231608
Type: Neutral
Formula: C14H10F3N3O2S
SMILES:   s1cc(nc1C)-c1c(n[nH]c1C(F)(F)F)-c1ccc(O)cc1O
InChI:   InChI=1/C14H10F3N3O2S/c1-6-18-9(5-23-6)11-12(19-20-13(11)14(15,16)17)8-3-2-7(21)4-10(8)22/h2-5,21-22H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.313 g/mol  logS: -3.95877  SlogP: 4.25012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771235  Sterimol/B1: 2.36143  Sterimol/B2: 2.75671  Sterimol/B3: 3.65575
  Sterimol/B4: 8.691  Sterimol/L: 13.4054 
 
 Surface and Volume Properties
  Accessible surface: 492.952  Positive charged surface: 227.677  Negative charged surface: 260.583  Volume: 264.875
  Hydrophobic surface: 243.592  Hydrophilic surface: 249.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.