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CHEMDIV-ZINC06721237

 MMsINC code: MMs01000760
Type: Neutral
Formula: C22H23FN4OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1nc2c(nc1N1CCC(CC1)C)cccc2
InChI:   InChI=1/C22H23FN4OS/c1-15-10-12-27(13-11-15)21-22(26-19-5-3-2-4-18(19)25-21)29-14-20(28)24-17-8-6-16(23)7-9-17/h2-9,15H,10-14H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=150.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.81619  SlogP: 4.736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430039  Sterimol/B1: 1.969  Sterimol/B2: 3.59114  Sterimol/B3: 3.70537
  Sterimol/B4: 12.664  Sterimol/L: 17.1052 
 
 Surface and Volume Properties
  Accessible surface: 693.379  Positive charged surface: 445.66  Negative charged surface: 247.72  Volume: 382.625
  Hydrophobic surface: 573.397  Hydrophilic surface: 119.982
 
 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.