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ENAMINE-ZINC03431282

 MMsINC code: MMs01437779
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H21ClN2O6S/c1-2-31-16-11-13-17(14-12-16)33(29,30)26-20-9-5-3-7-18(20)23(28)32-15-22(27)25-21-10-6-4-8-19(21)24/h3-14,26H,2,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.53676  SlogP: 4.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113611  Sterimol/B1: 2.08759  Sterimol/B2: 4.21252  Sterimol/B3: 6.2441
  Sterimol/B4: 9.74133  Sterimol/L: 19.1218 
 
 Surface and Volume Properties
  Accessible surface: 758.35  Positive charged surface: 405.246  Negative charged surface: 353.104  Volume: 420
  Hydrophobic surface: 594.473  Hydrophilic surface: 163.877
 
 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.