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PUBCHEM-ZINC01018146

 MMsINC code: MMs02758145
Type: Neutral
Formula: C13H7F3N4OS
SMILES:   S1c2n(N=C1c1oc3c(cccc3)c1C)c(nn2)C(F)(F)F
InChI:   InChI=1/C13H7F3N4OS/c1-6-7-4-2-3-5-8(7)21-9(6)10-19-20-11(13(14,15)16)17-18-12(20)22-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.286 g/mol  logS: -6.06265  SlogP: 3.97862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104773  Sterimol/B1: 1.969  Sterimol/B2: 2.51164  Sterimol/B3: 2.77463
  Sterimol/B4: 7.17052  Sterimol/L: 15.4488 
 
 Surface and Volume Properties
  Accessible surface: 490.685  Positive charged surface: 184.312  Negative charged surface: 300.446  Volume: 246.875
  Hydrophobic surface: 283.405  Hydrophilic surface: 207.28
 
 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.