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ENAMINE-ZINC03378110

 MMsINC code: MMs01405191
Type: Neutral
Formula: C20H21ClF2N2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C)(C)C)C(OCC(=O)Nc1ccc(OC(F)F)cc1)=O
InChI:   InChI=1/C20H21ClF2N2O6S/c1-20(2,3)25-32(28,29)16-10-12(4-9-15(16)21)18(27)30-11-17(26)24-13-5-7-14(8-6-13)31-19(22)23/h4-10,19,25H,11H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.911 g/mol  logS: -5.45119  SlogP: 4.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446887  Sterimol/B1: 3.04494  Sterimol/B2: 4.08626  Sterimol/B3: 4.67907
  Sterimol/B4: 6.00657  Sterimol/L: 22.2617 
 
 Surface and Volume Properties
  Accessible surface: 710.618  Positive charged surface: 363.513  Negative charged surface: 347.105  Volume: 400.25
  Hydrophobic surface: 429.755  Hydrophilic surface: 280.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.