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PUBCHEM-ZINC06092104

 MMsINC code: MMs03538202
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(CC(N)C(O)=O)c1cc(O)ccc1O
InChI:   InChI=1/C9H11NO4S/c10-6(9(13)14)4-15-8-3-5(11)1-2-7(8)12/h1-3,6,11-12H,4,10H2,(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=55.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.36958  SlogP: 0.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577501  Sterimol/B1: 3.10778  Sterimol/B2: 3.12227  Sterimol/B3: 3.88908
  Sterimol/B4: 5.15321  Sterimol/L: 12.3541 
 
 Surface and Volume Properties
  Accessible surface: 426.252  Positive charged surface: 257.462  Negative charged surface: 168.79  Volume: 196.5
  Hydrophobic surface: 156.348  Hydrophilic surface: 269.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.