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ASINEX-ZINC00922988

 MMsINC code: MMs00222103
Type: Neutral
Formula: C27H34N2O6S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)CCc1cc(OC)c(
OC)cc1
InChI:   InChI=1/C27H34N2O6S3/c1-34-26-14-9-22(20-27(26)35-2)15-18-29(21-23-8-7-19-36-23)38(32,33)25-12-10-24(11-13-25)37(30,31)28-16-5-3-4-6-17-28/h7-14,19-20H,3-6,15-18,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.775 g/mol  logS: -5.67262  SlogP: 5.02997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615564  Sterimol/B1: 2.39704  Sterimol/B2: 2.94494  Sterimol/B3: 5.52046
  Sterimol/B4: 13.0332  Sterimol/L: 19.8107 
 
 Surface and Volume Properties
  Accessible surface: 845.429  Positive charged surface: 524.61  Negative charged surface: 320.819  Volume: 520.75
  Hydrophobic surface: 731.182  Hydrophilic surface: 114.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.