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OAKWOOD-ZINC02528742

 MMsINC code: MMs02544568
Type: Neutral
Formula: C18H15NO2S
SMILES:   s1cc(-c2ccc(cc2)-c2ccccc2)c(N)c1C(OC)=O
InChI:   InChI=1/C18H15NO2S/c1-21-18(20)17-16(19)15(11-22-17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -6.14692  SlogP: 4.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222818  Sterimol/B1: 2.56807  Sterimol/B2: 3.47072  Sterimol/B3: 3.55447
  Sterimol/B4: 4.75911  Sterimol/L: 19.0636 
 
 Surface and Volume Properties
  Accessible surface: 545.482  Positive charged surface: 297.098  Negative charged surface: 237.464  Volume: 294
  Hydrophobic surface: 472.505  Hydrophilic surface: 72.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.