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ASINEX-ZINC00933714

 MMsINC code: MMs00225990
Type: Neutral
Formula: C29H36N2O6S2
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(S(=O)(=O)N(Cc2ccc(OCC)cc2)Cc2ccc
(OC)cc2)cc1
InChI:   InChI=1/C29H36N2O6S2/c1-4-37-27-13-9-25(10-14-27)22-31(21-24-7-11-26(36-3)12-8-24)39(34,35)29-17-15-28(16-18-29)38(32,33)30-19-5-6-23(2)20-30/h7-18,23H,4-6,19-22H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.747 g/mol  logS: -6.13169  SlogP: 5.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776965  Sterimol/B1: 2.10195  Sterimol/B2: 2.91355  Sterimol/B3: 5.5979
  Sterimol/B4: 13.6962  Sterimol/L: 20.2236 
 
 Surface and Volume Properties
  Accessible surface: 849.486  Positive charged surface: 556.783  Negative charged surface: 292.703  Volume: 531.125
  Hydrophobic surface: 672.44  Hydrophilic surface: 177.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.