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PUBCHEM-ZINC05132959

 MMsINC code: MMs03207899
Type: Neutral
Formula: C7H17N3S
SMILES:   S(\C(=N/C)\N)CCCN(C)C
InChI:   InChI=1/C7H17N3S/c1-9-7(8)11-6-4-5-10(2)3/h4-6H2,1-3H3,(H2,8,9)

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Potential Energy
Epot(MMFF94)=6.77134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.3 g/mol  logS: -1.11137  SlogP: 0.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046936  Sterimol/B1: 2.31495  Sterimol/B2: 2.58349  Sterimol/B3: 3.39746
  Sterimol/B4: 4.98188  Sterimol/L: 14.1291 
 
 Surface and Volume Properties
  Accessible surface: 413.899  Positive charged surface: 356.548  Negative charged surface: 57.3509  Volume: 185.875
  Hydrophobic surface: 305.478  Hydrophilic surface: 108.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03207900
PUBCHEM-ZINC05132959