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PUBCHEM-ZINC05502639

 MMsINC code: MMs03289646
Type: Neutral
Formula: C11H14N4S2
SMILES:   S(\C(\S)=N\N\C(=C\N=Nc1ccccc1)\C)C
InChI:   InChI=1/C11H14N4S2/c1-9(13-15-11(16)17-2)8-12-14-10-6-4-3-5-7-10/h3-8,13H,1-2H3,(H,15,16)/b9-8-,14-12+

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Potential Energy
Epot(MMFF94)=56.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.393 g/mol  logS: -4.01497  SlogP: 3.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00945722  Sterimol/B1: 2.33191  Sterimol/B2: 2.38014  Sterimol/B3: 2.99143
  Sterimol/B4: 7.71469  Sterimol/L: 16.3022 
 
 Surface and Volume Properties
  Accessible surface: 507.651  Positive charged surface: 259.904  Negative charged surface: 247.747  Volume: 253.125
  Hydrophobic surface: 405.385  Hydrophilic surface: 102.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.