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NCID-ZINC01674454

 MMsINC code: MMs02310025
Type: Neutral
Formula: C8H20N2S2
SMILES:   S(SCCN(C)C)CCN(C)C
InChI:   InChI=1/C8H20N2S2/c1-9(2)5-7-11-12-8-6-10(3)4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.394 g/mol  logS: -1.482  SlogP: 1.491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593119  Sterimol/B1: 2.17408  Sterimol/B2: 3.35455  Sterimol/B3: 4.24905
  Sterimol/B4: 4.63751  Sterimol/L: 14.434 
 
 Surface and Volume Properties
  Accessible surface: 453.646  Positive charged surface: 379.502  Negative charged surface: 74.1443  Volume: 221.5
  Hydrophobic surface: 379.502  Hydrophilic surface: 74.144
 
 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


MMs02310026
NCID-ZINC01674454