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PUBCHEM-ZINC05731736

 MMsINC code: MMs03363624
Type: Neutral
Formula: C12H7NO2S
SMILES:   s1c2c(c3c(cc2)cccc3)c(O)c1N=O
InChI:   InChI=1/C12H7NO2S/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)16-12(11)13-15/h1-6,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -5.16944  SlogP: 4.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433941  Sterimol/B1: 2.17507  Sterimol/B2: 2.19493  Sterimol/B3: 3.54795
  Sterimol/B4: 5.7051  Sterimol/L: 12.9716 
 
 Surface and Volume Properties
  Accessible surface: 395.995  Positive charged surface: 154.037  Negative charged surface: 225.352  Volume: 196.75
  Hydrophobic surface: 349.24  Hydrophilic surface: 46.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.