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PUBCHEM-ZINC05187311

 MMsINC code: MMs03221592
Type: Neutral
Formula: C10H16N8S2
SMILES:   s1cc(nc1N=C(N)N)CSCCN\C(=N\C)\NC#N
InChI:   InChI=1/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)

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Potential Energy
Epot(MMFF94)=-29.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.426 g/mol  logS: -2.86656  SlogP: 0.193684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404141  Sterimol/B1: 2.42165  Sterimol/B2: 3.19108  Sterimol/B3: 4.45773
  Sterimol/B4: 6.62689  Sterimol/L: 17.2948 
 
 Surface and Volume Properties
  Accessible surface: 587.366  Positive charged surface: 393.21  Negative charged surface: 194.155  Volume: 279.375
  Hydrophobic surface: 265.328  Hydrophilic surface: 322.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03221593
PUBCHEM-ZINC05187311