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ENAMINE-ZINC00081700

 MMsINC code: MMs01223349
Type: Neutral
Formula: C10H13NO6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C10H13NO6S/c1-16-7-3-4-8(17-2)9(5-7)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=38.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.281 g/mol  logS: -1.31946  SlogP: 0.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985954  Sterimol/B1: 2.43017  Sterimol/B2: 4.45483  Sterimol/B3: 4.99477
  Sterimol/B4: 5.02463  Sterimol/L: 14.1921 
 
 Surface and Volume Properties
  Accessible surface: 458.708  Positive charged surface: 292.296  Negative charged surface: 166.412  Volume: 224.75
  Hydrophobic surface: 260.987  Hydrophilic surface: 197.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01223350
ENAMINE-ZINC00081700