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ENAMINE-ZINC06664182

 MMsINC code: MMs01695180
Type: Ionized
Formula: C22H19N2O4S-
SMILES:   S(=O)(=O)(\N=C(/NC(Cc1ccccc1)C(=O)[O-])\c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O4S/c25-22(26)20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-29(27,28)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)(H,25,26)/p-1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=85.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.75839  SlogP: 1.77287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238542  Sterimol/B1: 2.91441  Sterimol/B2: 5.53959  Sterimol/B3: 5.61104
  Sterimol/B4: 5.9906  Sterimol/L: 14.4583 
 
 Surface and Volume Properties
  Accessible surface: 599.98  Positive charged surface: 315.952  Negative charged surface: 284.028  Volume: 377.125
  Hydrophobic surface: 469.025  Hydrophilic surface: 130.955
 
 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:


MMs01695179
ENAMINE-ZINC06664182