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IBS-ZINC02395374

 MMsINC code: MMs01850013
Type: Neutral
Formula: C8H17NO5S
SMILES:   S1(=O)(=O)CC(N(CCO)CCO)C(O)C1
InChI:   InChI=1/C8H17NO5S/c10-3-1-9(2-4-11)7-5-15(13,14)6-8(7)12/h7-8,10-12H,1-6H2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=102.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.292 g/mol  logS: 0.85918  SlogP: -2.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235268  Sterimol/B1: 2.4376  Sterimol/B2: 3.2358  Sterimol/B3: 4.22007
  Sterimol/B4: 5.75983  Sterimol/L: 10.3259 
 
 Surface and Volume Properties
  Accessible surface: 405.75  Positive charged surface: 300.396  Negative charged surface: 105.354  Volume: 201.875
  Hydrophobic surface: 218.194  Hydrophilic surface: 187.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01850014
IBS-ZINC02395374