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PUBCHEM-ZINC02565876

 MMsINC code: MMs02901913
Type: Neutral
Formula: C9H20N2O6S2
SMILES:   S(O)(=O)(=O)CCN1CCCN(CC1)CCS(O)(=O)=O
InChI:   InChI=1/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.399 g/mol  logS: 0.22197  SlogP: -2.3617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543287  Sterimol/B1: 2.12116  Sterimol/B2: 3.19911  Sterimol/B3: 3.24287
  Sterimol/B4: 5.58028  Sterimol/L: 16.9458 
 
 Surface and Volume Properties
  Accessible surface: 511.125  Positive charged surface: 315.366  Negative charged surface: 195.759  Volume: 255
  Hydrophobic surface: 264.017  Hydrophilic surface: 247.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.