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ENAMINE-ZINC04501125

 MMsINC code: MMs01543592
Type: Neutral
Formula: C18H17FN4OS
SMILES:   S(C(C(=O)Nc1ccc(F)cc1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H17FN4OS/c1-12-5-3-4-6-16(12)23-11-20-22-18(23)25-13(2)17(24)21-15-9-7-14(19)8-10-15/h3-11,13H,1-2H3,(H,21,24)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -6.10348  SlogP: 3.83412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089422  Sterimol/B1: 2.25202  Sterimol/B2: 3.72913  Sterimol/B3: 5.64335
  Sterimol/B4: 6.11185  Sterimol/L: 16.771 
 
 Surface and Volume Properties
  Accessible surface: 600.465  Positive charged surface: 322.577  Negative charged surface: 277.888  Volume: 325.875
  Hydrophobic surface: 494.098  Hydrophilic surface: 106.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.