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CHEMBRIDGE-ZINC01129532

 MMsINC code: MMs00666744
Type: Neutral
Formula: C19H16N2O3S
SMILES:   s1c(CC)c(nc1NC(=O)c1cc2OCOc2cc1)-c1ccccc1
InChI:   InChI=1/C19H16N2O3S/c1-2-16-17(12-6-4-3-5-7-12)20-19(25-16)21-18(22)13-8-9-14-15(10-13)24-11-23-14/h3-10H,2,11H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.69168  SlogP: 4.35347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287079  Sterimol/B1: 2.07921  Sterimol/B2: 2.54941  Sterimol/B3: 4.30375
  Sterimol/B4: 7.60767  Sterimol/L: 17.3846 
 
 Surface and Volume Properties
  Accessible surface: 590.375  Positive charged surface: 348.873  Negative charged surface: 241.502  Volume: 320.375
  Hydrophobic surface: 460.117  Hydrophilic surface: 130.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.