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MAYBRIDGE-ZINC03119069

 MMsINC code: MMs02160330
Type: Neutral
Formula: C8H18N2O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)CCOS(=O)(=O)C)C
InChI:   InChI=1/C8H18N2O5S2/c1-16(11,12)10-5-3-9(4-6-10)7-8-15-17(2,13)14/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.373 g/mol  logS: 0.11296  SlogP: -1.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1098  Sterimol/B1: 2.8528  Sterimol/B2: 3.52629  Sterimol/B3: 4.23593
  Sterimol/B4: 5.54588  Sterimol/L: 13.9922 
 
 Surface and Volume Properties
  Accessible surface: 466.297  Positive charged surface: 289.263  Negative charged surface: 177.034  Volume: 234.375
  Hydrophobic surface: 321.137  Hydrophilic surface: 145.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs02160331
MAYBRIDGE-ZINC03119069