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PUBCHEM-ZINC04582420

 MMsINC code: MMs03137434
Type: Ionized
Formula: C12H23N2O2S-
SMILES:   S(CCCCCCCCCCC(=O)[O-])C(N)=N
InChI:   InChI=1/C12H24N2O2S/c13-12(14)17-10-8-6-4-2-1-3-5-7-9-11(15)16/h1-10H2,(H3,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=-23.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.394 g/mol  logS: -4.43732  SlogP: 1.87387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143651  Sterimol/B1: 2.37231  Sterimol/B2: 2.376  Sterimol/B3: 2.6332
  Sterimol/B4: 4.06521  Sterimol/L: 21.6816 
 
 Surface and Volume Properties
  Accessible surface: 563.584  Positive charged surface: 399.377  Negative charged surface: 164.207  Volume: 265.75
  Hydrophobic surface: 315.019  Hydrophilic surface: 248.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03137433
PUBCHEM-ZINC04582420