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PUBCHEM-ZINC06425206

 MMsINC code: MMs03724736
Type: Neutral
Formula: C4H11NO3S2
SMILES:   S(CCC(S(O)(=O)=O)N)C
InChI:   InChI=1/C4H11NO3S2/c1-9-3-2-4(5)10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.268 g/mol  logS: -0.37683  SlogP: -0.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878887  Sterimol/B1: 3.03012  Sterimol/B2: 3.41458  Sterimol/B3: 3.54959
  Sterimol/B4: 3.89497  Sterimol/L: 11.1258 
 
 Surface and Volume Properties
  Accessible surface: 353.942  Positive charged surface: 197.259  Negative charged surface: 156.683  Volume: 150.25
  Hydrophobic surface: 152.313  Hydrophilic surface: 201.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03724737
PUBCHEM-ZINC06425206