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CHEMBRIDGE-ZINC00937569

MMsINC code: MMs00645908

Type: Neutral
Formula: C19H16N2O3S
SMILES:   s1c(C)c(-c2ccccc2)c(C(OC)=O)c1NC(=O)c1cccnc1
InChI:   InChI=1/C19H16N2O3S/c1-12-15(13-7-4-3-5-8-13)16(19(23)24-2)18(25-12)21-17(22)14-9-6-10-20-11-14/h3-11H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.18324  SlogP: 4.15742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372065  Sterimol/B1: 2.43699  Sterimol/B2: 2.67818  Sterimol/B3: 3.94424
  Sterimol/B4: 8.99873  Sterimol/L: 17.4347 
 
 Surface and Volume Properties
  Accessible surface: 592.631  Positive charged surface: 365.069  Negative charged surface: 227.562  Volume: 326.5
  Hydrophobic surface: 513.149  Hydrophilic surface: 79.482
 
 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.