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PUBCHEM-ZINC02798384

 MMsINC code: MMs02929662
Type: Neutral
Formula: C22H23FN4O3S
SMILES:   s1c2c(CCCCCC2)c(C(=O)N)c1NC(=O)c1nn(cc1)COc1ccccc1F
InChI:   InChI=1/C22H23FN4O3S/c23-15-8-5-6-9-17(15)30-13-27-12-11-16(26-27)21(29)25-22-19(20(24)28)14-7-3-1-2-4-10-18(14)31-22/h5-6,8-9,11-12H,1-4,7,10,13H2,(H2,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=152.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -6.01942  SlogP: 4.39674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194092  Sterimol/B1: 2.81162  Sterimol/B2: 3.31851  Sterimol/B3: 3.79207
  Sterimol/B4: 7.32366  Sterimol/L: 21.5054 
 
 Surface and Volume Properties
  Accessible surface: 702.291  Positive charged surface: 420.988  Negative charged surface: 281.303  Volume: 392.875
  Hydrophobic surface: 524.218  Hydrophilic surface: 178.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.