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ASINEX-ZINC05003324

 MMsINC code: MMs00432815
Type: Neutral
Formula: C7H14N4S2
SMILES:   S1C(CN=C1N(C)C)CSC(N)=N
InChI:   InChI=1/C7H14N4S2/c1-11(2)7-10-3-5(13-7)4-12-6(8)9/h5H,3-4H2,1-2H3,(H3,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.11452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.349 g/mol  logS: -2.47573  SlogP: 0.64607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661231  Sterimol/B1: 2.571  Sterimol/B2: 3.98994  Sterimol/B3: 4.17745
  Sterimol/B4: 4.22075  Sterimol/L: 13.9197 
 
 Surface and Volume Properties
  Accessible surface: 427.495  Positive charged surface: 326.112  Negative charged surface: 101.384  Volume: 201.875
  Hydrophobic surface: 236.671  Hydrophilic surface: 190.824
 
 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: no related molecules available.