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IBS-ZINC00934320

 MMsINC code: MMs01758340
Type: Neutral
Formula: C19H14F3N3O2S
SMILES:   s1c2c(nc1-c1c(n[nH]c1C(F)(F)F)-c1cc(CC)c(O)cc1O)cccc2
InChI:   InChI=1/C19H14F3N3O2S/c1-2-9-7-10(13(27)8-12(9)26)16-15(17(25-24-16)19(20,21)22)18-23-11-5-3-4-6-14(11)28-18/h3-8,26-27H,2H2,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=85.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.4 g/mol  logS: -6.74813  SlogP: 5.65727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140972  Sterimol/B1: 2.15144  Sterimol/B2: 4.50823  Sterimol/B3: 6.12836
  Sterimol/B4: 7.93962  Sterimol/L: 13.97 
 
 Surface and Volume Properties
  Accessible surface: 597.899  Positive charged surface: 312.064  Negative charged surface: 285.835  Volume: 333
  Hydrophobic surface: 326.764  Hydrophilic surface: 271.135
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.