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ENAMINE-ZINC03186061

 MMsINC code: MMs01299439
Type: Neutral
Formula: C11H9NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C11H9NO4S2/c13-11(14)8-4-1-2-5-9(8)12-18(15,16)10-6-3-7-17-10/h1-7,12H,(H,13,14)

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Potential Energy
Epot(MMFF94)=48.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -2.98113  SlogP: 2.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327913  Sterimol/B1: 3.20289  Sterimol/B2: 3.31515  Sterimol/B3: 5.23966
  Sterimol/B4: 6.48397  Sterimol/L: 10.5996 
 
 Surface and Volume Properties
  Accessible surface: 439.542  Positive charged surface: 202.893  Negative charged surface: 236.649  Volume: 225.875
  Hydrophobic surface: 283.428  Hydrophilic surface: 156.114
 
 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


MMs01299440
ENAMINE-ZINC03186061