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CHEMBLOCK-ZINC06668720

 MMsINC code: MMs00582975
Type: Neutral
Formula: C15H9FN4OS
SMILES:   S1c2n(N=C1\C=C\c1ccc(F)cc1)c(nn2)-c1occc1
InChI:   InChI=1/C15H9FN4OS/c16-11-6-3-10(4-7-11)5-8-13-19-20-14(12-2-1-9-21-12)17-18-15(20)22-13/h1-9H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.328 g/mol  logS: -6.46947  SlogP: 3.6579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00104644  Sterimol/B1: 2.19615  Sterimol/B2: 2.42012  Sterimol/B3: 3.22371
  Sterimol/B4: 6.55888  Sterimol/L: 17.4964 
 
 Surface and Volume Properties
  Accessible surface: 533.289  Positive charged surface: 217.471  Negative charged surface: 315.818  Volume: 267.875
  Hydrophobic surface: 439.24  Hydrophilic surface: 94.049
 
 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.