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NCID-ZINC01730236

MMsINC code: MMs02353216

Type: Ionized
Formula: C13H9N2O3S-
SMILES:   S(=O)(=O)([O-])n1nc2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C13H10N2O3S/c16-19(17,18)15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14-15/h1-9H,(H,16,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -4.16078  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129238  Sterimol/B1: 3.37619  Sterimol/B2: 3.59573  Sterimol/B3: 3.64026
  Sterimol/B4: 7.24209  Sterimol/L: 12.7391 
 
 Surface and Volume Properties
  Accessible surface: 446.198  Positive charged surface: 196.585  Negative charged surface: 245.369  Volume: 232.5
  Hydrophobic surface: 315.986  Hydrophilic surface: 130.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02353215
NCID-ZINC01730236