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PUBCHEM-ZINC05161894

 MMsINC code: MMs03217366
Type: Neutral
Formula: C8H11NO5S
SMILES:   S(OCCOc1ccc(N)cc1)(O)(=O)=O
InChI:   InChI=1/C8H11NO5S/c9-7-1-3-8(4-2-7)13-5-6-14-15(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=23.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.244 g/mol  logS: -1.43125  SlogP: -0.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295832  Sterimol/B1: 2.46851  Sterimol/B2: 2.70963  Sterimol/B3: 3.81795
  Sterimol/B4: 4.82243  Sterimol/L: 14.0503 
 
 Surface and Volume Properties
  Accessible surface: 429.303  Positive charged surface: 244.339  Negative charged surface: 184.964  Volume: 185.75
  Hydrophobic surface: 221.564  Hydrophilic surface: 207.739
 
 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


MMs03217367
PUBCHEM-ZINC05161894