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IBS-ZINC05451237

 MMsINC code: MMs01947988
Type: Neutral
Formula: C17H17FN4O2S
SMILES:   S1CCN2C1=Nc1c(n(c3c1cc(F)cc3)CC(=O)NC(C)C)C2=O
InChI:   InChI=1/C17H17FN4O2S/c1-9(2)19-13(23)8-22-12-4-3-10(18)7-11(12)14-15(22)16(24)21-5-6-25-17(21)20-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.74094  SlogP: 2.7615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709611  Sterimol/B1: 2.27518  Sterimol/B2: 3.14326  Sterimol/B3: 4.38476
  Sterimol/B4: 9.75941  Sterimol/L: 15.1227 
 
 Surface and Volume Properties
  Accessible surface: 586.563  Positive charged surface: 353.308  Negative charged surface: 227.126  Volume: 317.125
  Hydrophobic surface: 410.501  Hydrophilic surface: 176.062
 
 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.