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CHEMBLOCK-ZINC00084268

 MMsINC code: MMs00495078
Type: Neutral
Formula: C10H8N4S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C#N)N
InChI:   InChI=1/C10H8N4S2/c11-5-7-1-3-8(4-2-7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13)

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Potential Energy
Epot(MMFF94)=27.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -4.78594  SlogP: 2.55068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279084  Sterimol/B1: 2.4297  Sterimol/B2: 2.54582  Sterimol/B3: 3.9245
  Sterimol/B4: 4.83025  Sterimol/L: 17.0794 
 
 Surface and Volume Properties
  Accessible surface: 458.811  Positive charged surface: 218.6  Negative charged surface: 240.211  Volume: 216.625
  Hydrophobic surface: 210.819  Hydrophilic surface: 247.992
 
 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.