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ENAMINE-ZINC03431353

 MMsINC code: MMs01437823
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(OCC)cc2)ccc1
InChI:   InChI=1/C23H21ClN2O6S/c1-2-31-18-10-12-19(13-11-18)33(29,30)26-21-9-4-3-8-20(21)23(28)32-15-22(27)25-17-7-5-6-16(24)14-17/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)=104.204 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: 0.109342  Sterimol/B1: 2.08258  Sterimol/B2: 4.202  Sterimol/B3: 6.24621
  Sterimol/B4: 9.7535  Sterimol/L: 19.2309 
 
 Surface and Volume Properties
  Accessible surface: 766.6  Positive charged surface: 407.307  Negative charged surface: 359.293  Volume: 420.375
  Hydrophobic surface: 593.332  Hydrophilic surface: 173.268
 
 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.