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NCID-ZINC01720084

 MMsINC code: MMs02345075
Type: Neutral
Formula: C8H18NO4S+
SMILES:   S(O)(=O)(=O)CCC[N+]1(CCOCC1)C
InChI:   InChI=1/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=65.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.301 g/mol  logS: 0.12815  SlogP: -0.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122417  Sterimol/B1: 1.97325  Sterimol/B2: 3.47635  Sterimol/B3: 4.24599
  Sterimol/B4: 4.65888  Sterimol/L: 13.2526 
 
 Surface and Volume Properties
  Accessible surface: 401.945  Positive charged surface: 292.663  Negative charged surface: 109.282  Volume: 199.25
  Hydrophobic surface: 240.56  Hydrophilic surface: 161.385
 
 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


MMs02345076
NCID-ZINC01720084