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CHEMDIV-ZINC00041919

 MMsINC code: MMs00829724
Type: Neutral
Formula: C15H15NO6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1c2cc(O)c(cc2ccc1)C(O)=O
InChI:   InChI=1/C15H15NO6S/c17-13-9-11-10(8-12(13)15(18)19)2-1-3-14(11)23(20,21)16-4-6-22-7-5-16/h1-3,8-9,17H,4-7H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=85.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.352 g/mol  logS: -3.07525  SlogP: 1.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853995  Sterimol/B1: 2.54322  Sterimol/B2: 3.3811  Sterimol/B3: 4.28477
  Sterimol/B4: 8.24401  Sterimol/L: 13.9343 
 
 Surface and Volume Properties
  Accessible surface: 498.656  Positive charged surface: 306.904  Negative charged surface: 184.117  Volume: 281.75
  Hydrophobic surface: 304.83  Hydrophilic surface: 193.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00829725
CHEMDIV-ZINC00041919