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PUBCHEM-ZINC00178219

 MMsINC code: MMs02636658
Type: Neutral
Formula: C13H26N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCCC1)CCC
InChI:   InChI=1/C13H26N2O2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h13H,2-12H2,1H3

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Potential Energy
Epot(MMFF94)=37.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.429 g/mol  logS: -1.52143  SlogP: 1.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671678  Sterimol/B1: 2.94004  Sterimol/B2: 3.35186  Sterimol/B3: 4.09103
  Sterimol/B4: 4.30492  Sterimol/L: 16.9247 
 
 Surface and Volume Properties
  Accessible surface: 510.154  Positive charged surface: 392.356  Negative charged surface: 117.797  Volume: 272.5
  Hydrophobic surface: 433.032  Hydrophilic surface: 77.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02636659
PUBCHEM-ZINC00178219