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PUBCHEM-ZINC03651619

 MMsINC code: MMs03034206
Type: Neutral
Formula: C8H16N2S2
SMILES:   SC(=S)N1CCCN(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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.362 g/mol  logS: -2.62371  SlogP: 1.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.57634  Sterimol/B1: 2.85616  Sterimol/B2: 4.00448  Sterimol/B3: 4.13727
  Sterimol/B4: 5.04906  Sterimol/L: 9.62383 
 
 Surface and Volume Properties
  Accessible surface: 382.133  Positive charged surface: 269.589  Negative charged surface: 112.545  Volume: 194.125
  Hydrophobic surface: 278.622  Hydrophilic surface: 103.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03034207
PUBCHEM-ZINC03651619