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PUBCHEM-ZINC04664960

 MMsINC code: MMs03149905
Type: Neutral
Formula: C15H9FN4OS
SMILES:   S1c2n(N=C1\C=C\c1occc1)c(nn2)-c1ccc(F)cc1
InChI:   InChI=1/C15H9FN4OS/c16-11-5-3-10(4-6-11)14-17-18-15-20(14)19-13(22-15)8-7-12-2-1-9-21-12/h1-9H/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.328 g/mol  logS: -6.65359  SlogP: 3.6579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00234908  Sterimol/B1: 2.30567  Sterimol/B2: 2.48095  Sterimol/B3: 3.83017
  Sterimol/B4: 5.99317  Sterimol/L: 17.6451 
 
 Surface and Volume Properties
  Accessible surface: 531.546  Positive charged surface: 218.624  Negative charged surface: 312.922  Volume: 268.75
  Hydrophobic surface: 445.847  Hydrophilic surface: 85.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.