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PUBCHEM-ZINC05606755

 MMsINC code: MMs03323140
Type: Neutral
Formula: C13H27NO4S2
SMILES:   S(=S)(OCCNCCCCC1CCCCC1OC)(O)=O
InChI:   InChI=1/C13H27NO4S2/c1-17-13-8-3-2-6-12(13)7-4-5-9-14-10-11-18-20(15,16)19/h12-14H,2-11H2,1H3,(H,15,16,19)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=36.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.494 g/mol  logS: -2.97952  SlogP: 1.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524122  Sterimol/B1: 2.27176  Sterimol/B2: 3.08749  Sterimol/B3: 4.63154
  Sterimol/B4: 7.53156  Sterimol/L: 18.1241 
 
 Surface and Volume Properties
  Accessible surface: 609.302  Positive charged surface: 433.73  Negative charged surface: 175.572  Volume: 302.5
  Hydrophobic surface: 427.023  Hydrophilic surface: 182.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03323141
PUBCHEM-ZINC05606755