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OTAVA-ZINC05234536

 MMsINC code: MMs02589647
Type: Ionized
Formula: C18H14NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C18H15NO4S/c1-12-6-7-14-11-15(9-8-13(14)10-12)24(22,23)19-17-5-3-2-4-16(17)18(20)21/h2-11,19H,1H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -5.62837  SlogP: 2.31252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25391  Sterimol/B1: 4.13579  Sterimol/B2: 4.29595  Sterimol/B3: 5.38835
  Sterimol/B4: 6.63927  Sterimol/L: 13.408 
 
 Surface and Volume Properties
  Accessible surface: 527.809  Positive charged surface: 242.094  Negative charged surface: 278.166  Volume: 300.875
  Hydrophobic surface: 391.848  Hydrophilic surface: 135.961
 
 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:


MMs02589646
OTAVA-ZINC05234536