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PUBCHEM-ZINC03120698

 MMsINC code: MMs02996291
Type: Neutral
Formula: C14H26NO5S+
SMILES:   S(O)(=O)(=O)CCC[N+]1(CCCCC1)CC(O)COCC#C
InChI:   InChI=1/C14H25NO5S/c1-2-10-20-13-14(16)12-15(7-4-3-5-8-15)9-6-11-21(17,18)19/h1,14,16H,3-13H2/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.43 g/mol  logS: -1.19327  SlogP: -0.289992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099715  Sterimol/B1: 3.47146  Sterimol/B2: 3.88615  Sterimol/B3: 5.08997
  Sterimol/B4: 6.39962  Sterimol/L: 17.2951 
 
 Surface and Volume Properties
  Accessible surface: 574.775  Positive charged surface: 354.731  Negative charged surface: 220.044  Volume: 299.125
  Hydrophobic surface: 375.313  Hydrophilic surface: 199.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02996292
PUBCHEM-ZINC03120698