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CHEMDIV-ZINC04668403

 MMsINC code: MMs00940623
Type: Neutral
Formula: C22H23FN2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C22H23FN2O3S/c1-3-16-4-8-18(9-5-16)22-25-20(15(2)28-22)13-29(27)14-21(26)24-12-17-6-10-19(23)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,24,26)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -6.81018  SlogP: 4.44939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02328  Sterimol/B1: 2.22224  Sterimol/B2: 2.46808  Sterimol/B3: 4.60936
  Sterimol/B4: 8.56783  Sterimol/L: 23.6284 
 
 Surface and Volume Properties
  Accessible surface: 740.516  Positive charged surface: 447.987  Negative charged surface: 292.53  Volume: 387
  Hydrophobic surface: 613.21  Hydrophilic surface: 127.306
 
 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.