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PUBCHEM-ZINC06522603

 MMsINC code: MMs03780887
Type: Neutral
Formula: C21H20FNO3S
SMILES:   S(=O)(=O)(N(CC(O)c1ccccc1)c1ccccc1F)c1ccc(cc1)C
InChI:   InChI=1/C21H20FNO3S/c1-16-11-13-18(14-12-16)27(25,26)23(20-10-6-5-9-19(20)22)15-21(24)17-7-3-2-4-8-17/h2-14,21,24H,15H2,1H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.459 g/mol  logS: -5.45656  SlogP: 4.15852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114129  Sterimol/B1: 2.70267  Sterimol/B2: 2.80215  Sterimol/B3: 5.31921
  Sterimol/B4: 9.59552  Sterimol/L: 15.5963 
 
 Surface and Volume Properties
  Accessible surface: 613.882  Positive charged surface: 317.028  Negative charged surface: 296.854  Volume: 355.125
  Hydrophobic surface: 547.26  Hydrophilic surface: 66.622
 
 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.