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CHEMDIV-ZINC05057887

 MMsINC code: MMs00985106
Type: Neutral
Formula: C22H23FN2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C22H23FN2O3S/c1-15-7-9-17(10-8-15)11-12-24-21(26)14-29(27)13-20-16(2)28-22(25-20)18-5-3-4-6-19(18)23/h3-10H,11-14H2,1-2H3,(H,24,26)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -6.35643  SlogP: 3.97151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341784  Sterimol/B1: 2.47798  Sterimol/B2: 3.78462  Sterimol/B3: 5.10052
  Sterimol/B4: 6.99104  Sterimol/L: 23.4662 
 
 Surface and Volume Properties
  Accessible surface: 740.076  Positive charged surface: 455.208  Negative charged surface: 284.868  Volume: 388.75
  Hydrophobic surface: 640.75  Hydrophilic surface: 99.326
 
 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.