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PUBCHEM-ZINC05820973

 MMsINC code: MMs03400000
Type: Neutral
Formula: C9H21NO3S2
SMILES:   S(S(O)(=O)=O)CCNC(CCCCC)C
InChI:   InChI=1/C9H21NO3S2/c1-3-4-5-6-9(2)10-7-8-14-15(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.79214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.403 g/mol  logS: -2.88368  SlogP: 1.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787214  Sterimol/B1: 3.30772  Sterimol/B2: 3.48488  Sterimol/B3: 3.74775
  Sterimol/B4: 6.86831  Sterimol/L: 14.4123 
 
 Surface and Volume Properties
  Accessible surface: 500.434  Positive charged surface: 315.61  Negative charged surface: 184.824  Volume: 239.375
  Hydrophobic surface: 289.507  Hydrophilic surface: 210.927
 
 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: no related molecules available.