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PUBCHEM-ZINC06495367

 MMsINC code: MMs03768016
Type: Neutral
Formula: C8H15NO4S
SMILES:   S1C2OC(CO)C(O)C(O)C2NC1C
InChI:   InChI=1/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=63.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.27073  SlogP: -1.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126726  Sterimol/B1: 2.39756  Sterimol/B2: 3.00453  Sterimol/B3: 4.05087
  Sterimol/B4: 5.46438  Sterimol/L: 11.788 
 
 Surface and Volume Properties
  Accessible surface: 396.499  Positive charged surface: 279.494  Negative charged surface: 117.006  Volume: 192.25
  Hydrophobic surface: 175.612  Hydrophilic surface: 220.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.