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PUBCHEM-ZINC03581198

 MMsINC code: MMs03016975
Type: Neutral
Formula: C6H11NO4S
SMILES:   S(O)(=O)(=O)CCN1CCOC=C1
InChI:   InChI=1/C6H11NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1,4H,2-3,5-6H2,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=17.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.223 g/mol  logS: 0.282  SlogP: -0.8881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130977  Sterimol/B1: 2.39817  Sterimol/B2: 2.50589  Sterimol/B3: 3.65554
  Sterimol/B4: 4.86718  Sterimol/L: 11.2739 
 
 Surface and Volume Properties
  Accessible surface: 364.394  Positive charged surface: 218.286  Negative charged surface: 146.107  Volume: 159.625
  Hydrophobic surface: 214.088  Hydrophilic surface: 150.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03016976
PUBCHEM-ZINC03581198