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PUBCHEM-ZINC03761191

 MMsINC code: MMs03073421
Type: Neutral
Formula: C22H22FNO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCC(CC1)C(O)=O)c1cc(F)c(OC)cc1
InChI:   InChI=1/C22H22FNO3S/c1-27-19-7-6-15(12-18(19)23)21(24-10-8-14(9-11-24)22(25)26)17-13-28-20-5-3-2-4-16(17)20/h2-7,12-14,21H,8-11H2,1H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.486 g/mol  logS: -5.17472  SlogP: 5.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120142  Sterimol/B1: 2.34897  Sterimol/B2: 3.61173  Sterimol/B3: 4.51163
  Sterimol/B4: 11.0107  Sterimol/L: 15.3059 
 
 Surface and Volume Properties
  Accessible surface: 631.485  Positive charged surface: 380.745  Negative charged surface: 246.306  Volume: 363.75
  Hydrophobic surface: 531.911  Hydrophilic surface: 99.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.