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ASINEX-ZINC00207340

 MMsINC code: MMs00092388
Type: Neutral
Formula: C11H9NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C11H9NO5S2/c13-9-4-3-7(6-8(9)11(14)15)12-19(16,17)10-2-1-5-18-10/h1-6,12-13H,(H,14,15)

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Potential Energy
Epot(MMFF94)=50.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -2.61918  SlogP: 1.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225343  Sterimol/B1: 2.93584  Sterimol/B2: 3.55823  Sterimol/B3: 4.51827
  Sterimol/B4: 6.14431  Sterimol/L: 11.7661 
 
 Surface and Volume Properties
  Accessible surface: 459.19  Positive charged surface: 221.493  Negative charged surface: 237.697  Volume: 233
  Hydrophobic surface: 244.18  Hydrophilic surface: 215.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00092389
ASINEX-ZINC00207340