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PUBCHEM-ZINC05933577

 MMsINC code: MMs03451478
Type: Neutral
Formula: C16H11NO3S
SMILES:   s1cc(cc1)\C=C\c1nc2c(ccc(C(O)=O)c2O)cc1
InChI:   InChI=1/C16H11NO3S/c18-15-13(16(19)20)6-3-11-2-5-12(17-14(11)15)4-1-10-7-8-21-9-10/h1-9,18H,(H,19,20)/b4-1+

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Potential Energy
Epot(MMFF94)=72.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.334 g/mol  logS: -3.63482  SlogP: 3.8705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00148655  Sterimol/B1: 2.15782  Sterimol/B2: 2.21218  Sterimol/B3: 2.47532
  Sterimol/B4: 7.47208  Sterimol/L: 16.4778 
 
 Surface and Volume Properties
  Accessible surface: 516.128  Positive charged surface: 239.637  Negative charged surface: 270.954  Volume: 264.875
  Hydrophobic surface: 369.409  Hydrophilic surface: 146.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03451479
PUBCHEM-ZINC05933577