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PUBCHEM-ZINC05532523

 MMsINC code: MMs03300351
Type: Neutral
Formula: C6H16N2S2
SMILES:   S(SC(CN)C)C(CN)C
InChI:   InChI=1/C6H16N2S2/c1-5(3-7)9-10-6(2)4-8/h5-6H,3-4,7-8H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=16.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.34 g/mol  logS: -1.72336  SlogP: 1.0622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105732  Sterimol/B1: 2.08226  Sterimol/B2: 2.9838  Sterimol/B3: 3.48626
  Sterimol/B4: 5.70324  Sterimol/L: 10.4315 
 
 Surface and Volume Properties
  Accessible surface: 389.997  Positive charged surface: 278.308  Negative charged surface: 111.689  Volume: 179.625
  Hydrophobic surface: 187.433  Hydrophilic surface: 202.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03300352
PUBCHEM-ZINC05532523