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ENAMINE-ZINC03168382

 MMsINC code: MMs01293410
Type: Neutral
Formula: C9H18NO4S+
SMILES:   S(O)(=O)(=O)CCC[N+]1(CCC(=O)CC1)C
InChI:   InChI=1/C9H17NO4S/c1-10(5-2-8-15(12,13)14)6-3-9(11)4-7-10/h2-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=38.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.312 g/mol  logS: 0.1756  SlogP: -0.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116277  Sterimol/B1: 1.97933  Sterimol/B2: 3.4613  Sterimol/B3: 4.35996
  Sterimol/B4: 4.60155  Sterimol/L: 13.8649 
 
 Surface and Volume Properties
  Accessible surface: 419.819  Positive charged surface: 269.885  Negative charged surface: 149.933  Volume: 208
  Hydrophobic surface: 226.938  Hydrophilic surface: 192.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01293411
ENAMINE-ZINC03168382