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MAYBRIDGE-ZINC01026153

 MMsINC code: MMs02148439
Type: Neutral
Formula: C5H4N4OS
SMILES:   S=C1NC(=O)n2nccc2N1
InChI:   InChI=1/C5H4N4OS/c10-5-8-4(11)7-3-1-2-6-9(3)5/h1-2H,(H2,7,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.18 g/mol  logS: -1.89657  SlogP: 0.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.14679e-07  Sterimol/B1: 2.33177  Sterimol/B2: 2.33423  Sterimol/B3: 3.07916
  Sterimol/B4: 5.22842  Sterimol/L: 10.7444 
 
 Surface and Volume Properties
  Accessible surface: 315.012  Positive charged surface: 147.274  Negative charged surface: 167.738  Volume: 134.375
  Hydrophobic surface: 107.18  Hydrophilic surface: 207.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.