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PUBCHEM-ZINC06200564

 MMsINC code: MMs03607992
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(C)C1C(N)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=81.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.185  SlogP: -1.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211137  Sterimol/B1: 3.11587  Sterimol/B2: 3.2008  Sterimol/B3: 3.61141
  Sterimol/B4: 4.22386  Sterimol/L: 10.3754 
 
 Surface and Volume Properties
  Accessible surface: 344.346  Positive charged surface: 249.819  Negative charged surface: 94.5266  Volume: 159.75
  Hydrophobic surface: 165.395  Hydrophilic surface: 178.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03607993
PUBCHEM-ZINC06200564