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ENAMINE-ZINC04596945

 MMsINC code: MMs01550171
Type: Neutral
Formula: C18H17FN4O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1C1CC1)-c1ccccc1F
InChI:   InChI=1/C18H17FN4O2S/c19-15-6-2-1-5-14(15)17-21-22-18(23(17)12-7-8-12)26-11-16(24)20-10-13-4-3-9-25-13/h1-6,9,12H,7-8,10-11H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -6.72559  SlogP: 3.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198441  Sterimol/B1: 3.08029  Sterimol/B2: 3.63457  Sterimol/B3: 4.77754
  Sterimol/B4: 5.50359  Sterimol/L: 20.2246 
 
 Surface and Volume Properties
  Accessible surface: 633.475  Positive charged surface: 346.661  Negative charged surface: 286.814  Volume: 333.375
  Hydrophobic surface: 477.162  Hydrophilic surface: 156.313
 
 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.