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MAYBRIDGE-ZINC00080404

 MMsINC code: MMs02128795
Type: Neutral
Formula: C6H6N4OS
SMILES:   S(C)C=1NC(=O)n2nccc2N=1
InChI:   InChI=1/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.207 g/mol  logS: -1.963  SlogP: 0.8049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156016  Sterimol/B1: 2.37442  Sterimol/B2: 2.37557  Sterimol/B3: 3.29091
  Sterimol/B4: 5.41142  Sterimol/L: 11.2316 
 
 Surface and Volume Properties
  Accessible surface: 351.394  Positive charged surface: 186.063  Negative charged surface: 165.332  Volume: 152.625
  Hydrophobic surface: 191.607  Hydrophilic surface: 159.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.