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ENAMINE-ZINC03425859

 MMsINC code: MMs01434421
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2)c(OC)cc1
InChI:   InChI=1/C22H25ClN2O6S/c1-30-20-10-9-17(23)14-19(20)24-21(26)15-31-22(27)16-7-6-8-18(13-16)32(28,29)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -5.41719  SlogP: 3.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213425  Sterimol/B1: 2.5534  Sterimol/B2: 2.92295  Sterimol/B3: 4.64347
  Sterimol/B4: 8.63026  Sterimol/L: 22.0018 
 
 Surface and Volume Properties
  Accessible surface: 749.88  Positive charged surface: 456.3  Negative charged surface: 293.58  Volume: 422.25
  Hydrophobic surface: 616.733  Hydrophilic surface: 133.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.