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PUBCHEM-ZINC04513789

 MMsINC code: MMs03127054
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(C1OCC(O)C(O)C1O)c1ccc(N)cc1
InChI:   InChI=1/C11H15NO4S/c12-6-1-3-7(4-2-6)17-11-10(15)9(14)8(13)5-16-11/h1-4,8-11,13-15H,5,12H2/t8-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=81.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.69175  SlogP: -0.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591066  Sterimol/B1: 2.7862  Sterimol/B2: 3.65522  Sterimol/B3: 3.80127
  Sterimol/B4: 4.6351  Sterimol/L: 13.5855 
 
 Surface and Volume Properties
  Accessible surface: 449.417  Positive charged surface: 296.712  Negative charged surface: 152.706  Volume: 224.75
  Hydrophobic surface: 228.803  Hydrophilic surface: 220.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.