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MDPI-ZINC03845292

 MMsINC code: MMs02178597
Type: Neutral
Formula: C10H14N4S2
SMILES:   S(Cc1cc(ccc1)CSC(N)=N)C(N)=N
InChI:   InChI=1/C10H14N4S2/c11-9(12)15-5-7-2-1-3-8(4-7)6-16-10(13)14/h1-4H,5-6H2,(H3,11,12)(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.382 g/mol  logS: -4.38632  SlogP: 2.47274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643981  Sterimol/B1: 2.32193  Sterimol/B2: 2.43838  Sterimol/B3: 3.69718
  Sterimol/B4: 7.02505  Sterimol/L: 14.8464 
 
 Surface and Volume Properties
  Accessible surface: 494.155  Positive charged surface: 309.46  Negative charged surface: 184.695  Volume: 234.25
  Hydrophobic surface: 177.189  Hydrophilic surface: 316.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.