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CHEMDIV-ZINC00138681

 MMsINC code: MMs00834462
Type: Neutral
Formula: C11H9N3O4S
SMILES:   S(Cc1ccccc1C(O)=O)C1=NNC(=O)NC1=O
InChI:   InChI=1/C11H9N3O4S/c15-8-9(13-14-11(18)12-8)19-5-6-3-1-2-4-7(6)10(16)17/h1-4H,5H2,(H,16,17)(H2,12,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.276 g/mol  logS: -3.46366  SlogP: 1.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757219  Sterimol/B1: 2.44474  Sterimol/B2: 3.65888  Sterimol/B3: 4.18631
  Sterimol/B4: 7.04818  Sterimol/L: 14.8472 
 
 Surface and Volume Properties
  Accessible surface: 461.393  Positive charged surface: 249.022  Negative charged surface: 212.371  Volume: 226.5
  Hydrophobic surface: 172.21  Hydrophilic surface: 289.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00834463
CHEMDIV-ZINC00138681