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PUBCHEM-ZINC05290304

 MMsINC code: MMs03233891
Type: Neutral
Formula: C8H18N2O6S2
SMILES:   S1(=O)(=O)NCCOCCNS(=O)(=O)CCOCC1
InChI:   InChI=1/C8H18N2O6S2/c11-17(12)7-5-16-6-8-18(13,14)10-2-4-15-3-1-9-17/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.372 g/mol  logS: 0.35842  SlogP: -2.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150384  Sterimol/B1: 2.99784  Sterimol/B2: 3.28336  Sterimol/B3: 3.39757
  Sterimol/B4: 7.0473  Sterimol/L: 12.5134 
 
 Surface and Volume Properties
  Accessible surface: 447.667  Positive charged surface: 304.458  Negative charged surface: 143.21  Volume: 243.125
  Hydrophobic surface: 278.162  Hydrophilic surface: 169.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.