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ENAMINE-ZINC05130064

 MMsINC code: MMs01592014
Type: Neutral
Formula: C15H10FNS
SMILES:   s1c2c(nc1\C=C\c1cc(F)ccc1)cccc2
InChI:   InChI=1/C15H10FNS/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-10H/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.316 g/mol  logS: -4.44407  SlogP: 4.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35491e-07  Sterimol/B1: 2.18412  Sterimol/B2: 2.18588  Sterimol/B3: 3.29806
  Sterimol/B4: 4.72249  Sterimol/L: 16.2057 
 
 Surface and Volume Properties
  Accessible surface: 476.681  Positive charged surface: 217.073  Negative charged surface: 259.608  Volume: 239
  Hydrophobic surface: 444.837  Hydrophilic surface: 31.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.