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ENAMINE-ZINC04501002

 MMsINC code: MMs01543469
Type: Neutral
Formula: C18H17FN4OS
SMILES:   S(CC(=O)Nc1cc(F)c(cc1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H17FN4OS/c1-12-7-8-14(9-15(12)19)21-17(24)10-25-18-22-20-11-23(18)16-6-4-3-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -5.93674  SlogP: 3.75404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521571  Sterimol/B1: 2.39462  Sterimol/B2: 4.59212  Sterimol/B3: 5.61756
  Sterimol/B4: 5.66619  Sterimol/L: 17.5245 
 
 Surface and Volume Properties
  Accessible surface: 615.048  Positive charged surface: 341.804  Negative charged surface: 273.244  Volume: 323.25
  Hydrophobic surface: 509.029  Hydrophilic surface: 106.019
 
 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.