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PUBCHEM-ZINC03120698

 MMsINC code: MMs02996292
Type: Ionized
Formula: C14H25NO5S
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/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=43.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.422 g/mol  logS: -1.26479  SlogP: -0.066892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977109  Sterimol/B1: 3.63008  Sterimol/B2: 3.71965  Sterimol/B3: 5.72198
  Sterimol/B4: 5.96377  Sterimol/L: 16.865 
 
 Surface and Volume Properties
  Accessible surface: 578.151  Positive charged surface: 347.853  Negative charged surface: 230.298  Volume: 303.5
  Hydrophobic surface: 387.051  Hydrophilic surface: 191.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02996291
PUBCHEM-ZINC03120698