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PUBCHEM-ZINC01412970

 MMsINC code: MMs02802803
Type: Neutral
Formula: C22H23FN2O3S
SMILES:   S1CCC(N2C(CC2=O)c2ccc(F)cc2)(CC1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H23FN2O3S/c1-28-18-8-6-17(7-9-18)24-21(27)22(10-12-29-13-11-22)25-19(14-20(25)26)15-2-4-16(23)5-3-15/h2-9,19H,10-14H2,1H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -5.34183  SlogP: 4.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191877  Sterimol/B1: 3.45281  Sterimol/B2: 4.07284  Sterimol/B3: 5.04274
  Sterimol/B4: 6.59952  Sterimol/L: 15.9967 
 
 Surface and Volume Properties
  Accessible surface: 601.838  Positive charged surface: 343.819  Negative charged surface: 219.538  Volume: 375.875
  Hydrophobic surface: 503.139  Hydrophilic surface: 98.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.