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PUBCHEM-ZINC05975474

 MMsINC code: MMs03470969
Type: Neutral
Formula: C9H17NO6S
SMILES:   S(CCC(N)C(O)=O)C1OC(CO)C(O)C1O
InChI:   InChI=1/C9H17NO6S/c10-4(8(14)15)1-2-17-9-7(13)6(12)5(3-11)16-9/h4-7,9,11-13H,1-3,10H2,(H,14,15)/t4-,5-,6+,7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=75.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.302 g/mol  logS: -0.03598  SlogP: -2.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534609  Sterimol/B1: 2.71793  Sterimol/B2: 3.45235  Sterimol/B3: 4.32815
  Sterimol/B4: 5.44185  Sterimol/L: 14.5047 
 
 Surface and Volume Properties
  Accessible surface: 487.464  Positive charged surface: 339.514  Negative charged surface: 147.95  Volume: 229.625
  Hydrophobic surface: 168.572  Hydrophilic surface: 318.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: no related molecules available.