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ENAMINE-ZINC02652315

 MMsINC code: MMs01276239
Type: Neutral
Formula: C24H23ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(OC)cc
1
InChI:   InChI=1/C24H23ClN2O6S/c1-3-27(19-7-5-4-6-8-19)34(30,31)20-12-9-17(10-13-20)24(29)33-16-23(28)26-21-15-18(25)11-14-22(21)32-2/h4-15H,3,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.975 g/mol  logS: -6.61234  SlogP: 4.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352356  Sterimol/B1: 3.61999  Sterimol/B2: 3.72486  Sterimol/B3: 5.24104
  Sterimol/B4: 7.29004  Sterimol/L: 21.6407 
 
 Surface and Volume Properties
  Accessible surface: 768.333  Positive charged surface: 423.296  Negative charged surface: 345.037  Volume: 442.75
  Hydrophobic surface: 606.923  Hydrophilic surface: 161.41
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.