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ENAMINE-ZINC06944662

 MMsINC code: MMs01715741
Type: Neutral
Formula: C18H17FN4OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1c(n(nc1C)-c1ccc(F)cc1)C)C
InChI:   InChI=1/C18H17FN4OS/c1-11-10-20-18(25-11)21-17(24)9-8-16-12(2)22-23(13(16)3)15-6-4-14(19)5-7-15/h4-10H,1-3H3,(H,20,21,24)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -4.72112  SlogP: 4.04506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267719  Sterimol/B1: 2.7571  Sterimol/B2: 3.46005  Sterimol/B3: 3.67847
  Sterimol/B4: 5.53612  Sterimol/L: 20.7732 
 
 Surface and Volume Properties
  Accessible surface: 633.094  Positive charged surface: 347.394  Negative charged surface: 285.7  Volume: 326.5
  Hydrophobic surface: 542.194  Hydrophilic surface: 90.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.