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IFLAB-ZINC05146275

 MMsINC code: MMs02072272
Type: Neutral
Formula: C22H23FN2O3S
SMILES:   s1cc(nc1-c1ccc(F)cc1)CCNC(=O)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C22H23FN2O3S/c1-3-27-19-10-7-16(13-20(19)28-4-2)21(26)24-12-11-18-14-29-22(25-18)15-5-8-17(23)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=89.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -6.11875  SlogP: 4.71907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331801  Sterimol/B1: 2.81081  Sterimol/B2: 2.99321  Sterimol/B3: 4.866
  Sterimol/B4: 8.53211  Sterimol/L: 21.5598 
 
 Surface and Volume Properties
  Accessible surface: 744.573  Positive charged surface: 450.674  Negative charged surface: 293.899  Volume: 389.625
  Hydrophobic surface: 629.74  Hydrophilic surface: 114.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.