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ASINEX-ZINC00918335

 MMsINC code: MMs00219819
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O5S/c1-16-5-8-21(9-6-16)31(27,28)25(15-20-4-3-11-30-20)14-18-12-17-13-19(29-2)7-10-22(17)24-23(18)26/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -5.152  SlogP: 3.20902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519467  Sterimol/B1: 3.04997  Sterimol/B2: 3.41137  Sterimol/B3: 5.15845
  Sterimol/B4: 7.8723  Sterimol/L: 19.8307 
 
 Surface and Volume Properties
  Accessible surface: 696.616  Positive charged surface: 470.802  Negative charged surface: 225.814  Volume: 406.75
  Hydrophobic surface: 587.797  Hydrophilic surface: 108.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.