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PUBCHEM-ZINC02854542

 MMsINC code: MMs02940321
Type: Neutral
Formula: C23H22ClN3O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1ccccc1C(=O)NCc1occc1
InChI:   InChI=1/C23H22ClN3O6S/c24-19-8-7-16(14-21(19)34(30,31)27-9-12-32-13-10-27)22(28)26-20-6-2-1-5-18(20)23(29)25-15-17-4-3-11-33-17/h1-8,11,14H,9-10,12-13,15H2,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.963 g/mol  logS: -5.9598  SlogP: 3.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494588  Sterimol/B1: 3.04718  Sterimol/B2: 4.46534  Sterimol/B3: 4.60278
  Sterimol/B4: 8.37085  Sterimol/L: 21.3741 
 
 Surface and Volume Properties
  Accessible surface: 751.048  Positive charged surface: 418.802  Negative charged surface: 332.246  Volume: 428.625
  Hydrophobic surface: 606.123  Hydrophilic surface: 144.925
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.