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PUBCHEM-ZINC05113215

 MMsINC code: MMs03201570
Type: Neutral
Formula: C6H16N2O3S2
SMILES:   S(S(O)(=O)=O)CCNCCCCN
InChI:   InChI=1/C6H16N2O3S2/c7-3-1-2-4-8-5-6-12-13(9,10)11/h8H,1-7H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.337 g/mol  logS: -0.57673  SlogP: -0.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538886  Sterimol/B1: 2.66542  Sterimol/B2: 3.11461  Sterimol/B3: 3.32316
  Sterimol/B4: 4.199  Sterimol/L: 15.4043 
 
 Surface and Volume Properties
  Accessible surface: 446.11  Positive charged surface: 295.597  Negative charged surface: 150.513  Volume: 195.75
  Hydrophobic surface: 202.257  Hydrophilic surface: 243.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03201571
PUBCHEM-ZINC05113215