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PUBCHEM-ZINC06046798

MMsINC code: MMs03513010

Type: Neutral
Formula: C6H13NO4S
SMILES:   S(=O)(=O)(NCC(OCC)=O)CC
InChI:   InChI=1/C6H13NO4S/c1-3-11-6(8)5-7-12(9,10)4-2/h7H,3-5H2,1-2H3

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Potential Energy
Epot(MMFF94)=-1.84813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: -0.46159  SlogP: -0.5112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438459  Sterimol/B1: 2.34131  Sterimol/B2: 3.10299  Sterimol/B3: 3.5535
  Sterimol/B4: 4.71951  Sterimol/L: 14.0311 
 
 Surface and Volume Properties
  Accessible surface: 402.022  Positive charged surface: 256.997  Negative charged surface: 145.025  Volume: 171.125
  Hydrophobic surface: 222.732  Hydrophilic surface: 179.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.