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PUBCHEM-ZINC05113151

 MMsINC code: MMs03201498
Type: Neutral
Formula: C8H20N2O3S2
SMILES:   S(S(O)(=O)=O)CCNCCCCCCN
InChI:   InChI=1/C8H20N2O3S2/c9-5-3-1-2-4-6-10-7-8-14-15(11,12)13/h10H,1-9H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=-14.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.391 g/mol  logS: -0.98027  SlogP: 0.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382207  Sterimol/B1: 2.69887  Sterimol/B2: 3.37677  Sterimol/B3: 3.54598
  Sterimol/B4: 3.81677  Sterimol/L: 17.8392 
 
 Surface and Volume Properties
  Accessible surface: 503.799  Positive charged surface: 347.15  Negative charged surface: 156.65  Volume: 232.25
  Hydrophobic surface: 261.556  Hydrophilic surface: 242.243
 
 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


MMs03201499
PUBCHEM-ZINC05113151