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PUBCHEM-ZINC05191128

MMsINC code: MMs03222264

Type: Neutral
Formula: C5H11NO3S2
SMILES:   S1CCN(C1)CCS(O)(=O)=O
InChI:   InChI=1/C5H11NO3S2/c7-11(8,9)4-2-6-1-3-10-5-6/h1-5H2,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=0.864083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.279 g/mol  logS: -0.3552  SlogP: -0.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847153  Sterimol/B1: 2.63749  Sterimol/B2: 3.09638  Sterimol/B3: 3.28297
  Sterimol/B4: 4.66171  Sterimol/L: 11.9907 
 
 Surface and Volume Properties
  Accessible surface: 363.561  Positive charged surface: 216.033  Negative charged surface: 147.528  Volume: 161.125
  Hydrophobic surface: 178.947  Hydrophilic surface: 184.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03222265
PUBCHEM-ZINC05191128