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PUBCHEM-ZINC05131801

 MMsINC code: MMs03206696
Type: Ionized
Formula: C6H18N2O2S2+2
SMILES:   S(SCC([NH3+])CO)CC([NH3+])CO
InChI:   InChI=1/C6H16N2O2S2/c7-5(1-9)3-11-12-4-6(8)2-10/h5-6,9-10H,1-4,7-8H2/p+2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.354 g/mol  logS: -0.61508  SlogP: -2.4266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524851  Sterimol/B1: 2.53028  Sterimol/B2: 3.00513  Sterimol/B3: 3.74768
  Sterimol/B4: 4.36468  Sterimol/L: 14.653 
 
 Surface and Volume Properties
  Accessible surface: 430.734  Positive charged surface: 347.007  Negative charged surface: 83.7277  Volume: 201.25
  Hydrophobic surface: 179.817  Hydrophilic surface: 250.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03206695
PUBCHEM-ZINC05131801