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CHEMDIV-ZINC06721284

 MMsINC code: MMs01000810
Type: Neutral
Formula: C14H8N6S2
SMILES:   s1c2c(nc1-c1n[nH]cc1)cc1sc(nc1c2)-c1n[nH]cc1
InChI:   InChI=1/C14H8N6S2/c1-3-15-19-7(1)13-17-9-5-12-10(6-11(9)21-13)18-14(22-12)8-2-4-16-20-8/h1-6H,(H,15,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=73.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.392 g/mol  logS: -4.9361  SlogP: 3.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27058e-07  Sterimol/B1: 2.18566  Sterimol/B2: 2.1902  Sterimol/B3: 3.02121
  Sterimol/B4: 4.84776  Sterimol/L: 19.1366 
 
 Surface and Volume Properties
  Accessible surface: 533.814  Positive charged surface: 258.223  Negative charged surface: 275.591  Volume: 269.75
  Hydrophobic surface: 273.899  Hydrophilic surface: 259.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.