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PUBCHEM-ZINC05838833

 MMsINC code: MMs03409556
Type: Neutral
Formula: C8H19N3S
SMILES:   S(C(CCC)CN(C)C)C(N)=N
InChI:   InChI=1/C8H19N3S/c1-4-5-7(6-11(2)3)12-8(9)10/h7H,4-6H2,1-3H3,(H3,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.56855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.327 g/mol  logS: -2.05979  SlogP: 1.34337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173506  Sterimol/B1: 2.39524  Sterimol/B2: 3.27636  Sterimol/B3: 3.28284
  Sterimol/B4: 8.53345  Sterimol/L: 10.6709 
 
 Surface and Volume Properties
  Accessible surface: 422.828  Positive charged surface: 344.062  Negative charged surface: 78.7666  Volume: 201.625
  Hydrophobic surface: 263.421  Hydrophilic surface: 159.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03409557
PUBCHEM-ZINC05838833