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IBS-ZINC02230451

 MMsINC code: MMs01810179
Type: Neutral
Formula: C8H16N2O3S
SMILES:   S(=O)(N1CCOCC1)N1CCOCC1
InChI:   InChI=1/C8H16N2O3S/c11-14(9-1-5-12-6-2-9)10-3-7-13-8-4-10/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.293 g/mol  logS: 0.02011  SlogP: -0.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133993  Sterimol/B1: 2.59937  Sterimol/B2: 2.78161  Sterimol/B3: 4.13995
  Sterimol/B4: 4.28199  Sterimol/L: 11.7831 
 
 Surface and Volume Properties
  Accessible surface: 395.781  Positive charged surface: 345.622  Negative charged surface: 50.1596  Volume: 197.75
  Hydrophobic surface: 327.05  Hydrophilic surface: 68.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.