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PUBCHEM-ZINC02872505

 MMsINC code: MMs02949362
Type: Ionized
Formula: C14H29N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1CCCCC1)CCCC
InChI:   InChI=1/C14H28N2O2S/c1-2-3-13-19(17,18)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h14H,2-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=30.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.464 g/mol  logS: -2.01226  SlogP: 0.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572872  Sterimol/B1: 3.27268  Sterimol/B2: 3.45862  Sterimol/B3: 4.10857
  Sterimol/B4: 5.2171  Sterimol/L: 17.7763 
 
 Surface and Volume Properties
  Accessible surface: 544.361  Positive charged surface: 427.438  Negative charged surface: 116.923  Volume: 297.5
  Hydrophobic surface: 446.784  Hydrophilic surface: 97.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02949361
PUBCHEM-ZINC02872505