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OTAVA-ZINC05234123

 MMsINC code: MMs02589583
Type: Ionized
Formula: C17H12NO4S-
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)13-7-3-8-14(11-13)18-23(21,22)16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -5.15445  SlogP: 2.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371401  Sterimol/B1: 3.85898  Sterimol/B2: 4.13834  Sterimol/B3: 5.21253
  Sterimol/B4: 6.65505  Sterimol/L: 12.0724 
 
 Surface and Volume Properties
  Accessible surface: 503.885  Positive charged surface: 223.894  Negative charged surface: 273.937  Volume: 284.875
  Hydrophobic surface: 340.679  Hydrophilic surface: 163.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02589582
OTAVA-ZINC05234123