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PUBCHEM-ZINC03642972

 MMsINC code: MMs03032045
Type: Neutral
Formula: C9H21NO4S2
SMILES:   S(=O)(=O)(C(CN(CC(S(=O)(=O)C)C)C)C)C
InChI:   InChI=1/C9H21NO4S2/c1-8(15(4,11)12)6-10(3)7-9(2)16(5,13)14/h8-9H,6-7H2,1-5H3/t8-,9+

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Potential Energy
Epot(MMFF94)=54.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.402 g/mol  logS: -0.36519  SlogP: -0.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125157  Sterimol/B1: 2.70717  Sterimol/B2: 3.15236  Sterimol/B3: 4.2134
  Sterimol/B4: 5.61738  Sterimol/L: 12.298 
 
 Surface and Volume Properties
  Accessible surface: 452.939  Positive charged surface: 297.633  Negative charged surface: 155.306  Volume: 241.625
  Hydrophobic surface: 335.281  Hydrophilic surface: 117.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03032046
PUBCHEM-ZINC03642972