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NCID-ZINC01623388

 MMsINC code: MMs02270731
Type: Neutral
Formula: C5H14N2S2
SMILES:   S(SCCN)CCNC
InChI:   InChI=1/C5H14N2S2/c1-7-3-5-9-8-4-2-6/h7H,2-6H2,1H3

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Potential Energy
Epot(MMFF94)=5.90627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.313 g/mol  logS: -1.14452  SlogP: 0.5459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590786  Sterimol/B1: 2.69511  Sterimol/B2: 2.75621  Sterimol/B3: 3.57046
  Sterimol/B4: 4.27373  Sterimol/L: 13.1817 
 
 Surface and Volume Properties
  Accessible surface: 384.481  Positive charged surface: 291.935  Negative charged surface: 92.5458  Volume: 165.375
  Hydrophobic surface: 220.183  Hydrophilic surface: 164.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02270732
NCID-ZINC01623388