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CHEMBLOCK-ZINC04481440

 MMsINC code: MMs00553288
Type: Neutral
Formula: C15H12N2O2S
SMILES:   S\1\C(=C/c2occc2)\C(=O)N/C/1=N\c1cc(ccc1)C
InChI:   InChI=1/C15H12N2O2S/c1-10-4-2-5-11(8-10)16-15-17-14(18)13(20-15)9-12-6-3-7-19-12/h2-9H,1H3,(H,16,17,18)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -5.23478  SlogP: 3.47962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027465  Sterimol/B1: 2.55605  Sterimol/B2: 4.14191  Sterimol/B3: 4.33156
  Sterimol/B4: 4.54225  Sterimol/L: 16.9834 
 
 Surface and Volume Properties
  Accessible surface: 509.037  Positive charged surface: 257.159  Negative charged surface: 251.878  Volume: 260
  Hydrophobic surface: 398.191  Hydrophilic surface: 110.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.