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PUBCHEM-ZINC03620678

 MMsINC code: MMs03024144
Type: Neutral
Formula: C13H27NO3S2
SMILES:   S(S(O)(=O)=O)CCNCC(CC1CCCCC1)CC
InChI:   InChI=1/C13H27NO3S2/c1-2-12(10-13-6-4-3-5-7-13)11-14-8-9-18-19(15,16)17/h12-14H,2-11H2,1H3,(H,15,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.495 g/mol  logS: -4.71708  SlogP: 2.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876173  Sterimol/B1: 2.53156  Sterimol/B2: 3.26598  Sterimol/B3: 4.50238
  Sterimol/B4: 6.72625  Sterimol/L: 16.975 
 
 Surface and Volume Properties
  Accessible surface: 552.339  Positive charged surface: 369.337  Negative charged surface: 183.002  Volume: 294.5
  Hydrophobic surface: 366.719  Hydrophilic surface: 185.62
 
 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.