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NCID-ZINC01581349

 MMsINC code: MMs02238743
Type: Neutral
Formula: C8H10N4S2
SMILES:   S(C)c1nc(SC)nc2n(ncc12)C
InChI:   InChI=1/C8H10N4S2/c1-12-6-5(4-9-12)7(13-2)11-8(10-6)14-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.328 g/mol  logS: -4.18477  SlogP: 2.1663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244324  Sterimol/B1: 2.37593  Sterimol/B2: 2.51298  Sterimol/B3: 4.10249
  Sterimol/B4: 5.60702  Sterimol/L: 11.655 
 
 Surface and Volume Properties
  Accessible surface: 411.345  Positive charged surface: 249.319  Negative charged surface: 156.466  Volume: 199.125
  Hydrophobic surface: 276.53  Hydrophilic surface: 134.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.