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CHEMBLOCK-ZINC00028085

 MMsINC code: MMs00485527
Type: Neutral
Formula: C16H13N3S
SMILES:   S=C(N\N=C/c1c2c(cc3c1cccc3)cccc2)N
InChI:   InChI=1/C16H13N3S/c17-16(20)19-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,(H3,17,19,20)/b18-10-

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Potential Energy
Epot(MMFF94)=79.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -6.32672  SlogP: 3.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102251  Sterimol/B1: 3.52219  Sterimol/B2: 3.95552  Sterimol/B3: 4.5003
  Sterimol/B4: 6.822  Sterimol/L: 12.9865 
 
 Surface and Volume Properties
  Accessible surface: 490.432  Positive charged surface: 246.148  Negative charged surface: 228.668  Volume: 265.75
  Hydrophobic surface: 331.183  Hydrophilic surface: 159.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.