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PUBCHEM-ZINC05282933

 MMsINC code: MMs03231416
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1CCNC1C(O)C(O)C(O)CO
InChI:   InChI=1/C7H15NO4S/c9-3-4(10)5(11)6(12)7-8-1-2-13-7/h4-12H,1-3H2/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=67.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.43123  SlogP: -2.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109033  Sterimol/B1: 3.41899  Sterimol/B2: 3.49879  Sterimol/B3: 3.50647
  Sterimol/B4: 3.88161  Sterimol/L: 12.8479 
 
 Surface and Volume Properties
  Accessible surface: 393.43  Positive charged surface: 287.367  Negative charged surface: 106.062  Volume: 182.625
  Hydrophobic surface: 180.17  Hydrophilic surface: 213.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.