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ANALYTICONDISCOVERY-ZINC04277804

 MMsINC code: MMs00035338
Type: Neutral
Formula: C23H29N3O8S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)
c1ccccc1
InChI:   InChI=1/C23H29N3O8S2/c1-33-18-11-9-17(10-12-18)15-20(23(28)34-2)24-22(27)21-16-25(35(3,29)30)13-14-26(21)36(31,32)19-7-5-4-6-8-19/h4-12,20-21H,13-16H2,1-3H3,(H,24,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.63 g/mol  logS: -3.79181  SlogP: 0.23017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427431  Sterimol/B1: 2.45202  Sterimol/B2: 4.10017  Sterimol/B3: 8.28289
  Sterimol/B4: 11.1509  Sterimol/L: 16.0072 
 
 Surface and Volume Properties
  Accessible surface: 757.967  Positive charged surface: 494.376  Negative charged surface: 263.591  Volume: 463.25
  Hydrophobic surface: 617.902  Hydrophilic surface: 140.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.