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CHEMBLOCK-ZINC03169373

 MMsINC code: MMs00537473
Type: Neutral
Formula: C15H14N4S2
SMILES:   S(C\C=C\c1ccccc1)c1nc(nc(SC)c1C#N)N
InChI:   InChI=1/C15H14N4S2/c1-20-13-12(10-16)14(19-15(17)18-13)21-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H2,17,18,19)/b8-5+

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Potential Energy
Epot(MMFF94)=2.82523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.437 g/mol  logS: -5.90033  SlogP: 3.45788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324273  Sterimol/B1: 2.96151  Sterimol/B2: 3.4698  Sterimol/B3: 5.0371
  Sterimol/B4: 5.30295  Sterimol/L: 19.1186 
 
 Surface and Volume Properties
  Accessible surface: 574.637  Positive charged surface: 316.956  Negative charged surface: 257.681  Volume: 294.875
  Hydrophobic surface: 331.932  Hydrophilic surface: 242.705
 
 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.