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NCID-ZINC01634152

 MMsINC code: MMs02278204
Type: Tautomer
Formula: C8H10N4S2
SMILES:   S(CCSC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H10N4S2/c1-13-2-3-14-8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.328 g/mol  logS: -3.79648  SlogP: 1.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140073  Sterimol/B1: 2.37549  Sterimol/B2: 2.38133  Sterimol/B3: 3.83978
  Sterimol/B4: 4.91574  Sterimol/L: 15.0133 
 
 Surface and Volume Properties
  Accessible surface: 434.661  Positive charged surface: 301.955  Negative charged surface: 132.706  Volume: 201.875
  Hydrophobic surface: 246.739  Hydrophilic surface: 187.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02278203
NCID-ZINC01634152