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ENAMINE-ZINC05519260

 MMsINC code: MMs01619652
Type: Neutral
Formula: C20H15FN4OS
SMILES:   s1cc(c2c1ncnc2Nc1ccc(NC(=O)C)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H15FN4OS/c1-12(26)24-15-6-8-16(9-7-15)25-19-18-17(10-27-20(18)23-11-22-19)13-2-4-14(21)5-3-13/h2-11H,1H3,(H,24,26)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.431 g/mol  logS: -7.41506  SlogP: 5.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476809  Sterimol/B1: 3.3538  Sterimol/B2: 3.79835  Sterimol/B3: 5.69482
  Sterimol/B4: 6.98884  Sterimol/L: 16.396 
 
 Surface and Volume Properties
  Accessible surface: 601.898  Positive charged surface: 318.679  Negative charged surface: 279.405  Volume: 336.125
  Hydrophobic surface: 484.329  Hydrophilic surface: 117.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.