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PUBCHEM-ZINC03651619

 MMsINC code: MMs03034207
Type: Ionized
Formula: C8H17N2S2+
SMILES:   SC(=S)N1CCC[NH+](CCC1)C
InChI:   InChI=1/C8H16N2S2/c1-9-4-2-6-10(8(11)12)7-3-5-9/h2-7H2,1H3,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.37 g/mol  logS: -2.59932  SlogP: -0.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.621636  Sterimol/B1: 2.57513  Sterimol/B2: 3.98417  Sterimol/B3: 4.35145
  Sterimol/B4: 5.31578  Sterimol/L: 9.86221 
 
 Surface and Volume Properties
  Accessible surface: 386.298  Positive charged surface: 273.843  Negative charged surface: 112.455  Volume: 203.5
  Hydrophobic surface: 252.036  Hydrophilic surface: 134.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03034206
PUBCHEM-ZINC03651619