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ASINEX-ZINC00922955

 MMsINC code: MMs00222093
Type: Neutral
Formula: C28H36N2O6S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)CCc1cc(OC
)c(OC)cc1
InChI:   InChI=1/C28H36N2O6S3/c1-29(23-8-5-4-6-9-23)38(31,32)25-12-14-26(15-13-25)39(33,34)30(21-24-10-7-19-37-24)18-17-22-11-16-27(35-2)28(20-22)36-3/h7,10-16,19-20,23H,4-6,8-9,17-18,21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.802 g/mol  logS: -6.18784  SlogP: 5.41847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660549  Sterimol/B1: 3.26637  Sterimol/B2: 3.57907  Sterimol/B3: 6.17196
  Sterimol/B4: 8.8532  Sterimol/L: 21.6224 
 
 Surface and Volume Properties
  Accessible surface: 854.001  Positive charged surface: 569.335  Negative charged surface: 284.667  Volume: 536.5
  Hydrophobic surface: 728.861  Hydrophilic surface: 125.14
 
 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.