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CHEMBLOCK-ZINC06668828

 MMsINC code: MMs00583114
Type: Neutral
Formula: C13H11NO4S2
SMILES:   s1cc(S(=O)(=O)N2Cc3c(C2)cccc3)cc1C(O)=O
InChI:   InChI=1/C13H11NO4S2/c15-13(16)12-5-11(8-19-12)20(17,18)14-6-9-3-1-2-4-10(9)7-14/h1-5,8H,6-7H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=28.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -2.96481  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120971  Sterimol/B1: 2.67995  Sterimol/B2: 3.54179  Sterimol/B3: 5.26742
  Sterimol/B4: 5.5891  Sterimol/L: 14.5705 
 
 Surface and Volume Properties
  Accessible surface: 496.101  Positive charged surface: 227.977  Negative charged surface: 268.124  Volume: 255.25
  Hydrophobic surface: 329.896  Hydrophilic surface: 166.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00583115
CHEMBLOCK-ZINC06668828