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ASINEX-ZINC00816449

 MMsINC code: MMs00178978
Type: Ionized
Formula: C22H19N2O5S-
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)C
C
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)/p-1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=68.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.73211  SlogP: 1.45937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264611  Sterimol/B1: 3.01726  Sterimol/B2: 4.67658  Sterimol/B3: 4.77426
  Sterimol/B4: 7.62669  Sterimol/L: 14.4201 
 
 Surface and Volume Properties
  Accessible surface: 562.977  Positive charged surface: 289.86  Negative charged surface: 268.317  Volume: 378.25
  Hydrophobic surface: 364.878  Hydrophilic surface: 198.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00178977
ASINEX-ZINC00816449