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ENAMINE-ZINC03248432

 MMsINC code: MMs01329224
Type: Neutral
Formula: C23H20ClN3O5S2
SMILES:   Clc1ccc(NS(=O)(=O)c2cc3nc(SCC(=O)Nc4ccccc4OCC)oc3cc2)cc1
InChI:   InChI=1/C23H20ClN3O5S2/c1-2-31-20-6-4-3-5-18(20)25-22(28)14-33-23-26-19-13-17(11-12-21(19)32-23)34(29,30)27-16-9-7-15(24)8-10-16/h3-13,27H,2,14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.014 g/mol  logS: -8.40818  SlogP: 5.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642175  Sterimol/B1: 2.06057  Sterimol/B2: 5.13225  Sterimol/B3: 5.82493
  Sterimol/B4: 8.69238  Sterimol/L: 20.214 
 
 Surface and Volume Properties
  Accessible surface: 794.361  Positive charged surface: 413.76  Negative charged surface: 380.601  Volume: 438.125
  Hydrophobic surface: 569.292  Hydrophilic surface: 225.069
 
 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: 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.