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PUBCHEM-ZINC05331606

 MMsINC code: MMs03241818
Type: Ionized
Formula: C20H15N2O4S-
SMILES:   s1cccc1C(=O)NC(Nc1cc(ccc1)C(=O)[O-])C(=O)c1ccccc1
InChI:   InChI=1/C20H16N2O4S/c23-17(13-6-2-1-3-7-13)18(22-19(24)16-10-5-11-27-16)21-15-9-4-8-14(12-15)20(25)26/h1-12,18,21H,(H,22,24)(H,25,26)/p-1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=58.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.13831  SlogP: 2.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134806  Sterimol/B1: 3.36423  Sterimol/B2: 3.66041  Sterimol/B3: 4.57002
  Sterimol/B4: 11.0928  Sterimol/L: 15.4221 
 
 Surface and Volume Properties
  Accessible surface: 630.42  Positive charged surface: 267.119  Negative charged surface: 363.3  Volume: 345.5
  Hydrophobic surface: 468.447  Hydrophilic surface: 161.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03241817
PUBCHEM-ZINC05331606