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ASINEX-ZINC00368970

 MMsINC code: MMs00125282
Type: Neutral
Formula: C6H6N2O3S
SMILES:   s1cc(nc1NC(=O)C)C(O)=O
InChI:   InChI=1/C6H6N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h2H,1H3,(H,10,11)(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.191 g/mol  logS: -1.18802  SlogP: 0.7997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962513  Sterimol/B1: 2.37481  Sterimol/B2: 2.37529  Sterimol/B3: 3.12144
  Sterimol/B4: 4.367  Sterimol/L: 12.2721 
 
 Surface and Volume Properties
  Accessible surface: 351.019  Positive charged surface: 185.259  Negative charged surface: 165.76  Volume: 150.125
  Hydrophobic surface: 169.246  Hydrophilic surface: 181.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00125283
ASINEX-ZINC00368970