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ENAMINE-ZINC02664441

 MMsINC code: MMs01284337
Type: Neutral
Formula: C26H18ClN3O3S
SMILES:   Clc1cc(NS(=O)(=O)c2cc3nc(oc3cc2)Nc2cc3Cc4c(-c3cc2)cccc4)ccc1
InChI:   InChI=1/C26H18ClN3O3S/c27-18-5-3-6-20(14-18)30-34(31,32)21-9-11-25-24(15-21)29-26(33-25)28-19-8-10-23-17(13-19)12-16-4-1-2-7-22(16)23/h1-11,13-15,30H,12H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.967 g/mol  logS: -9.53034  SlogP: 6.59677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047477  Sterimol/B1: 3.85806  Sterimol/B2: 4.28221  Sterimol/B3: 4.71272
  Sterimol/B4: 6.22883  Sterimol/L: 20.068 
 
 Surface and Volume Properties
  Accessible surface: 737.832  Positive charged surface: 363.799  Negative charged surface: 362.277  Volume: 423.875
  Hydrophobic surface: 594.552  Hydrophilic surface: 143.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.