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ASINEX-ZINC00816449

 MMsINC code: MMs00178977
Type: Neutral
Formula: C22H20N2O5S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=81.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -5.47166  SlogP: 2.79407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282387  Sterimol/B1: 3.01373  Sterimol/B2: 3.17967  Sterimol/B3: 6.55591
  Sterimol/B4: 7.26244  Sterimol/L: 13.5078 
 
 Surface and Volume Properties
  Accessible surface: 582.322  Positive charged surface: 329.741  Negative charged surface: 246.839  Volume: 375.375
  Hydrophobic surface: 375.605  Hydrophilic surface: 206.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00178978
ASINEX-ZINC00816449