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PUBCHEM-ZINC05819385

 MMsINC code: MMs03398483
Type: Neutral
Formula: C6H4N4OS
SMILES:   S=C1NC(=O)c2nccnc2N1
InChI:   InChI=1/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.191 g/mol  logS: -1.12076  SlogP: -0.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.8838e-07  Sterimol/B1: 2.33181  Sterimol/B2: 2.33419  Sterimol/B3: 3.7868
  Sterimol/B4: 4.38625  Sterimol/L: 10.9734 
 
 Surface and Volume Properties
  Accessible surface: 320.831  Positive charged surface: 184.965  Negative charged surface: 135.866  Volume: 143
  Hydrophobic surface: 97.4344  Hydrophilic surface: 223.3966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.