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CHEMDIV-ZINC00429598

 MMsINC code: MMs00853395
Type: Neutral
Formula: C20H16N2O2S
SMILES:   s1c2c(cc1C(=O)NCc1ccc(cc1)C)c(O)nc1c2cccc1
InChI:   InChI=1/C20H16N2O2S/c1-12-6-8-13(9-7-12)11-21-20(24)17-10-15-18(25-17)14-4-2-3-5-16(14)22-19(15)23/h2-10H,11H2,1H3,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -5.96403  SlogP: 4.65992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305118  Sterimol/B1: 3.54099  Sterimol/B2: 3.58664  Sterimol/B3: 3.69429
  Sterimol/B4: 7.22864  Sterimol/L: 18.3419 
 
 Surface and Volume Properties
  Accessible surface: 610.14  Positive charged surface: 324.845  Negative charged surface: 275.063  Volume: 324
  Hydrophobic surface: 476.338  Hydrophilic surface: 133.802
 
 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.