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PUBCHEM-ZINC03749099

 MMsINC code: MMs03069505
Type: Neutral
Formula: C20H12N2O2S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C20H12N2O2S/c23-19(24)16-10-22-17(11-25-20(22)21-16)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-11H,(H,23,24)

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Potential Energy
Epot(MMFF94)=105.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.394 g/mol  logS: -7.04348  SlogP: 4.65739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23032  Sterimol/B1: 2.44782  Sterimol/B2: 4.08709  Sterimol/B3: 5.83565
  Sterimol/B4: 9.63198  Sterimol/L: 13.3252 
 
 Surface and Volume Properties
  Accessible surface: 559.38  Positive charged surface: 257.048  Negative charged surface: 285.787  Volume: 310.25
  Hydrophobic surface: 417.819  Hydrophilic surface: 141.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules


MMs03069506
PUBCHEM-ZINC03749099