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ASINEX-ZINC00922928

 MMsINC code: MMs00222082
Type: Neutral
Formula: C27H34N2O6S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(CC2)C)cc1)CCc1cc(OC)
c(OC)cc1
InChI:   InChI=1/C27H34N2O6S3/c1-21-12-15-28(16-13-21)37(30,31)24-7-9-25(10-8-24)38(32,33)29(20-23-5-4-18-36-23)17-14-22-6-11-26(34-2)27(19-22)35-3/h4-11,18-19,21H,12-17,20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.775 g/mol  logS: -5.98607  SlogP: 4.88587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585477  Sterimol/B1: 4.37394  Sterimol/B2: 4.79657  Sterimol/B3: 5.35716
  Sterimol/B4: 8.15159  Sterimol/L: 21.8604 
 
 Surface and Volume Properties
  Accessible surface: 846.057  Positive charged surface: 552.561  Negative charged surface: 293.495  Volume: 520
  Hydrophobic surface: 700.598  Hydrophilic surface: 145.459
 
 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: 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.