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PUBCHEM-ZINC01122055

 MMsINC code: MMs02774598
Type: Neutral
Formula: C25H25ClN2O4S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1ccc(cc1C)CSc1ccccc1
InChI:   InChI=1/C25H25ClN2O4S2/c1-18-15-19(17-33-21-5-3-2-4-6-21)7-10-23(18)27-25(29)20-8-9-22(26)24(16-20)34(30,31)28-11-13-32-14-12-28/h2-10,15-16H,11-14,17H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.07 g/mol  logS: -7.24397  SlogP: 5.48032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294006  Sterimol/B1: 2.34819  Sterimol/B2: 2.48357  Sterimol/B3: 5.87228
  Sterimol/B4: 8.09785  Sterimol/L: 24.4187 
 
 Surface and Volume Properties
  Accessible surface: 782.636  Positive charged surface: 438.493  Negative charged surface: 344.142  Volume: 454.5
  Hydrophobic surface: 654.98  Hydrophilic surface: 127.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.