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PUBCHEM-ZINC01051722

 MMsINC code: MMs02761378
Type: Neutral
Formula: C22H23FN2O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2oc3c(cc(F)cc3)c2C)cc1
InChI:   InChI=1/C22H23FN2O4S/c1-15-19-14-16(23)6-11-20(19)29-21(15)22(26)24-17-7-9-18(10-8-17)30(27,28)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.5 g/mol  logS: -6.27805  SlogP: 4.69732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354864  Sterimol/B1: 2.06436  Sterimol/B2: 3.54635  Sterimol/B3: 4.23779
  Sterimol/B4: 6.91424  Sterimol/L: 21.5285 
 
 Surface and Volume Properties
  Accessible surface: 671.426  Positive charged surface: 397.728  Negative charged surface: 267.608  Volume: 386.5
  Hydrophobic surface: 582.012  Hydrophilic surface: 89.414
 
 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.