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CHEMDIV-ZINC04126006

 MMsINC code: MMs00928310
Type: Neutral
Formula: C17H10F3N3O2S
SMILES:   s1c2c(nc1-c1c(n[nH]c1C(F)(F)F)-c1ccc(O)cc1O)cccc2
InChI:   InChI=1/C17H10F3N3O2S/c18-17(19,20)15-13(16-21-10-3-1-2-4-12(10)26-16)14(22-23-15)9-6-5-8(24)7-11(9)25/h1-7,24-25H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.346 g/mol  logS: -6.07244  SlogP: 5.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614508  Sterimol/B1: 3.24316  Sterimol/B2: 3.61915  Sterimol/B3: 3.88334
  Sterimol/B4: 8.09168  Sterimol/L: 13.8264 
 
 Surface and Volume Properties
  Accessible surface: 539.378  Positive charged surface: 268.031  Negative charged surface: 271.347  Volume: 297.5
  Hydrophobic surface: 280.874  Hydrophilic surface: 258.504
 
 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.