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PUBCHEM-ZINC00426698

 MMsINC code: MMs02682314
Type: Neutral
Formula: C20H14N2O2S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C20H14N2O2S/c23-14-6-3-5-13(11-14)21-20(24)16-12-18(19-9-4-10-25-19)22-17-8-2-1-7-15(16)17/h1-12,23H,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.41 g/mol  logS: -5.59919  SlogP: 4.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244546  Sterimol/B1: 2.47056  Sterimol/B2: 2.72257  Sterimol/B3: 3.59299
  Sterimol/B4: 10.687  Sterimol/L: 16.2839 
 
 Surface and Volume Properties
  Accessible surface: 588.978  Positive charged surface: 290.212  Negative charged surface: 293.576  Volume: 317.75
  Hydrophobic surface: 489.536  Hydrophilic surface: 99.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.