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OTAVA-ZINC05234913

 MMsINC code: MMs02589759
Type: Neutral
Formula: C21H22FNO4S
SMILES:   S(=O)(=O)(NC=1CCc2oc3CC(CC(=O)c3c2C=1)(C)C)c1ccc(F)cc1C
InChI:   InChI=1/C21H22FNO4S/c1-12-8-13(22)4-7-19(12)28(25,26)23-14-5-6-17-15(9-14)20-16(24)10-21(2,3)11-18(20)27-17/h4,7-9,23H,5-6,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.474 g/mol  logS: -5.59077  SlogP: 4.14776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105268  Sterimol/B1: 2.82501  Sterimol/B2: 5.29868  Sterimol/B3: 5.5776
  Sterimol/B4: 6.02899  Sterimol/L: 15.4319 
 
 Surface and Volume Properties
  Accessible surface: 594.914  Positive charged surface: 349.071  Negative charged surface: 245.843  Volume: 355.125
  Hydrophobic surface: 460.329  Hydrophilic surface: 134.585
 
 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.