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ENAMINE-ZINC03311506

 MMsINC code: MMs01364180
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2)c(OC)cc1
InChI:   InChI=1/C23H21ClN2O6S/c1-31-21-11-10-18(24)13-20(21)26-22(27)15-32-23(28)17-8-5-9-19(12-17)33(29,30)25-14-16-6-3-2-4-7-16/h2-13,25H,14-15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.15359  SlogP: 3.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399536  Sterimol/B1: 2.44188  Sterimol/B2: 4.01356  Sterimol/B3: 4.93242
  Sterimol/B4: 8.78291  Sterimol/L: 21.5046 
 
 Surface and Volume Properties
  Accessible surface: 788.48  Positive charged surface: 426.024  Negative charged surface: 362.457  Volume: 424.375
  Hydrophobic surface: 618.933  Hydrophilic surface: 169.547
 
 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.