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NCID-ZINC01669798

 MMsINC code: MMs02305865
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc2c(cc1)c(N)ccc2
InChI:   InChI=1/C17H14N2O4S/c18-16-3-1-2-12-10-14(8-9-15(12)16)24(22,23)19-13-6-4-11(5-7-13)17(20)21/h1-10,19H,18H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=67.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.61488  SlogP: 2.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132712  Sterimol/B1: 2.46684  Sterimol/B2: 2.81368  Sterimol/B3: 4.97978
  Sterimol/B4: 8.45428  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 542.61  Positive charged surface: 285.783  Negative charged surface: 248.195  Volume: 296.625
  Hydrophobic surface: 312.011  Hydrophilic surface: 230.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02305866
NCID-ZINC01669798