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ENAMINE-ZINC03547125

 MMsINC code: MMs01501314
Type: Neutral
Formula: C22H21F3N2O6S
SMILES:   S(=O)(=O)(N(Cc1occc1)CC(=O)Nc1cc(OC)cc(OC)c1)c1cc(ccc1)C(F)(
F)F
InChI:   InChI=1/C22H21F3N2O6S/c1-31-18-10-16(11-19(12-18)32-2)26-21(28)14-27(13-17-6-4-8-33-17)34(29,30)20-7-3-5-15(9-20)22(23,24)25/h3-12H,13-14H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.478 g/mol  logS: -5.97165  SlogP: 4.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137393  Sterimol/B1: 3.00061  Sterimol/B2: 4.172  Sterimol/B3: 6.70412
  Sterimol/B4: 7.78622  Sterimol/L: 18.0739 
 
 Surface and Volume Properties
  Accessible surface: 707.18  Positive charged surface: 402.438  Negative charged surface: 304.742  Volume: 417.75
  Hydrophobic surface: 514.925  Hydrophilic surface: 192.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.