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PUBCHEM-ZINC05838833

 MMsINC code: MMs03409557
Type: Ionized
Formula: C8H20N3S+
SMILES:   S(C(CCC)C[NH+](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)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-25.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.335 g/mol  logS: -2.0354  SlogP: -0.07373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148943  Sterimol/B1: 3.29752  Sterimol/B2: 3.50204  Sterimol/B3: 4.55193
  Sterimol/B4: 5.25259  Sterimol/L: 11.1515 
 
 Surface and Volume Properties
  Accessible surface: 417.994  Positive charged surface: 349.14  Negative charged surface: 68.8534  Volume: 204.625
  Hydrophobic surface: 230.252  Hydrophilic surface: 187.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03409556
PUBCHEM-ZINC05838833