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ENAMINE-ZINC03363920

 MMsINC code: MMs01397518
Type: Neutral
Formula: C21H19ClN2O7S
SMILES:   Clc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)c(OC)cc1
InChI:   InChI=1/C21H19ClN2O7S/c1-29-19-9-6-15(22)11-18(19)24-20(25)13-31-21(26)14-4-7-17(8-5-14)32(27,28)23-12-16-3-2-10-30-16/h2-11,23H,12-13H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.909 g/mol  logS: -5.90516  SlogP: 3.482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033295  Sterimol/B1: 3.77322  Sterimol/B2: 4.32442  Sterimol/B3: 5.05613
  Sterimol/B4: 7.36056  Sterimol/L: 21.9535 
 
 Surface and Volume Properties
  Accessible surface: 761.189  Positive charged surface: 396.589  Negative charged surface: 364.601  Volume: 402.875
  Hydrophobic surface: 575.702  Hydrophilic surface: 185.487
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.