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PUBCHEM-ZINC05686672

 MMsINC code: MMs03348164
Type: Neutral
Formula: C9H7NO2S
SMILES:   s1cccc1\C=C\1/C(=NOC/1=O)C
InChI:   InChI=1/C9H7NO2S/c1-6-8(9(11)12-10-6)5-7-3-2-4-13-7/h2-5H,1H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -3.10314  SlogP: 2.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762937  Sterimol/B1: 2.26766  Sterimol/B2: 2.35306  Sterimol/B3: 3.87499
  Sterimol/B4: 5.77713  Sterimol/L: 10.9255 
 
 Surface and Volume Properties
  Accessible surface: 353.044  Positive charged surface: 156.774  Negative charged surface: 196.27  Volume: 167.875
  Hydrophobic surface: 259.061  Hydrophilic surface: 93.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.