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ENAMINE-ZINC05524196

 MMsINC code: MMs01620013
Type: Neutral
Formula: C23H16FN3OS
SMILES:   s1c2c(nc1C=1C(NC(=O)NC=1c1ccccc1)c1ccc(F)cc1)cccc2
InChI:   InChI=1/C23H16FN3OS/c24-16-12-10-15(11-13-16)21-19(22-25-17-8-4-5-9-18(17)29-22)20(26-23(28)27-21)14-6-2-1-3-7-14/h1-13,21H,(H2,26,27,28)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.465 g/mol  logS: -6.44974  SlogP: 5.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166326  Sterimol/B1: 2.948  Sterimol/B2: 3.59962  Sterimol/B3: 4.38982
  Sterimol/B4: 9.14423  Sterimol/L: 12.6012 
 
 Surface and Volume Properties
  Accessible surface: 593.924  Positive charged surface: 322.268  Negative charged surface: 271.656  Volume: 362
  Hydrophobic surface: 492.356  Hydrophilic surface: 101.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.