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PUBCHEM-ZINC06482812

 MMsINC code: MMs03759188
Type: Neutral
Formula: C8H5NO3S
SMILES:   s1c2c(nc1)C(=O)C=C(OC)C2=O
InChI:   InChI=1/C8H5NO3S/c1-12-5-2-4(10)6-8(7(5)11)13-3-9-6/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.198 g/mol  logS: -1.91124  SlogP: 1.0524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0126607  Sterimol/B1: 2.37381  Sterimol/B2: 2.37531  Sterimol/B3: 4.21209
  Sterimol/B4: 4.51835  Sterimol/L: 12.1895 
 
 Surface and Volume Properties
  Accessible surface: 353.258  Positive charged surface: 194.192  Negative charged surface: 159.066  Volume: 157.875
  Hydrophobic surface: 204.55  Hydrophilic surface: 148.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.