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ASINEX-ZINC00811628

 MMsINC code: MMs00175595
Type: Ionized
Formula: C19H19N2O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(ccc1C)C
InChI:   InChI=1/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -4.23281  SlogP: 1.42421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437149  Sterimol/B1: 2.42278  Sterimol/B2: 4.20154  Sterimol/B3: 6.26909
  Sterimol/B4: 6.7568  Sterimol/L: 12.4322 
 
 Surface and Volume Properties
  Accessible surface: 522.196  Positive charged surface: 287.419  Negative charged surface: 232.184  Volume: 339.75
  Hydrophobic surface: 349.971  Hydrophilic surface: 172.225
 
 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:


MMs00175594
ASINEX-ZINC00811628