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PUBCHEM-ZINC05413443

 MMsINC code: MMs03261328
Type: Neutral
Formula: C14H29NO3S2
SMILES:   S(S(O)(=O)=O)CCNC1CCCCCCCCCCC1
InChI:   InChI=1/C14H29NO3S2/c16-20(17,18)19-13-12-15-14-10-8-6-4-2-1-3-5-7-9-11-14/h14-15H,1-13H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=62.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.522 g/mol  logS: -5.04429  SlogP: 3.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176968  Sterimol/B1: 3.23463  Sterimol/B2: 4.96304  Sterimol/B3: 5.1124
  Sterimol/B4: 5.20061  Sterimol/L: 14.3535 
 
 Surface and Volume Properties
  Accessible surface: 552.145  Positive charged surface: 351.876  Negative charged surface: 200.269  Volume: 313.75
  Hydrophobic surface: 378.709  Hydrophilic surface: 173.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.