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PUBCHEM-ZINC03652511

 MMsINC code: MMs03034512
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(CCC(O)C(N)C(O)=O)C
InChI:   InChI=1/C6H13NO3S/c1-11-3-2-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=37.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: -0.26885  SlogP: -0.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862177  Sterimol/B1: 3.15398  Sterimol/B2: 3.18998  Sterimol/B3: 3.20571
  Sterimol/B4: 3.91453  Sterimol/L: 12.6841 
 
 Surface and Volume Properties
  Accessible surface: 375.35  Positive charged surface: 232.979  Negative charged surface: 142.371  Volume: 163.625
  Hydrophobic surface: 167.995  Hydrophilic surface: 207.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.