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PUBCHEM-ZINC02876800

 MMsINC code: MMs02950813
Type: Neutral
Formula: C24H25ClN2O6S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3cc(OC)c(OC)cc3)cc2)cc1
InChI:   InChI=1/C24H25ClN2O6S/c1-31-22-12-3-17(15-23(22)32-2)13-14-26-24(28)16-33-20-8-10-21(11-9-20)34(29,30)27-19-6-4-18(25)5-7-19/h3-12,15,27H,13-14,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.991 g/mol  logS: -5.93409  SlogP: 3.89567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323016  Sterimol/B1: 2.5361  Sterimol/B2: 4.27491  Sterimol/B3: 4.9656
  Sterimol/B4: 7.07044  Sterimol/L: 23.7136 
 
 Surface and Volume Properties
  Accessible surface: 812.264  Positive charged surface: 499.898  Negative charged surface: 312.366  Volume: 449.125
  Hydrophobic surface: 652.4  Hydrophilic surface: 159.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.