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PUBCHEM-ZINC01926399

 MMsINC code: MMs02830827
Type: Ionized
Formula: C21H17N2O5S-
SMILES:   S(=O)(=O)(N(CCC)c1ccccc1C(=O)[O-])c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C21H18N2O5S/c1-2-12-23(17-9-4-3-6-13(17)21(25)26)29(27,28)18-11-10-16-19-14(18)7-5-8-15(19)20(24)22-16/h3-11H,2,12H2,1H3,(H,22,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=81.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -6.0835  SlogP: 2.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188199  Sterimol/B1: 2.91004  Sterimol/B2: 3.18332  Sterimol/B3: 5.78074
  Sterimol/B4: 8.25322  Sterimol/L: 14.5567 
 
 Surface and Volume Properties
  Accessible surface: 584.534  Positive charged surface: 308.606  Negative charged surface: 270.069  Volume: 357.625
  Hydrophobic surface: 362.945  Hydrophilic surface: 221.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02830826
PUBCHEM-ZINC01926399