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IBS-ZINC06764208

 MMsINC code: MMs01971518
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCc1cc(OC)ccc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O2S/c1-13-7-9-16(10-8-13)20-22-14(2)18(25-20)19(23)21-12-15-5-4-6-17(11-15)24-3/h4-11H,12H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -5.84481  SlogP: 4.63194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404366  Sterimol/B1: 2.47039  Sterimol/B2: 3.83971  Sterimol/B3: 4.22878
  Sterimol/B4: 8.90668  Sterimol/L: 18.7497 
 
 Surface and Volume Properties
  Accessible surface: 652.899  Positive charged surface: 402.862  Negative charged surface: 250.037  Volume: 341.75
  Hydrophobic surface: 586.33  Hydrophilic surface: 66.569
 
 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.