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PUBCHEM-ZINC00334455

 MMsINC code: MMs02657383
Type: Neutral
Formula: C8H6N2O2S
SMILES:   s1cccc1C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H6N2O2S/c11-7-5(4-9-8(12)10-7)6-2-1-3-13-6/h1-4H,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.46019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -1.99721  SlogP: 0.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615869  Sterimol/B1: 2.53406  Sterimol/B2: 3.58351  Sterimol/B3: 3.92304
  Sterimol/B4: 3.96899  Sterimol/L: 12.0928 
 
 Surface and Volume Properties
  Accessible surface: 356.568  Positive charged surface: 164.525  Negative charged surface: 192.043  Volume: 160.875
  Hydrophobic surface: 203.858  Hydrophilic surface: 152.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.