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PUBCHEM-ZINC05503367

 MMsINC code: MMs03290116
Type: Neutral
Formula: C7H6N4OS
SMILES:   S(C)C1=NC(=O)c2nccnc2N1
InChI:   InChI=1/C7H6N4OS/c1-13-7-10-5-4(6(12)11-7)8-2-3-9-5/h2-3H,1H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.218 g/mol  logS: -1.18719  SlogP: 0.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102857  Sterimol/B1: 2.37493  Sterimol/B2: 2.37518  Sterimol/B3: 3.60035
  Sterimol/B4: 4.41347  Sterimol/L: 12.3324 
 
 Surface and Volume Properties
  Accessible surface: 356.818  Positive charged surface: 223.315  Negative charged surface: 133.502  Volume: 163.125
  Hydrophobic surface: 175.785  Hydrophilic surface: 181.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.