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CHEMDIV-ZINC06804689

 MMsINC code: MMs01031879
Type: Neutral
Formula: C17H18N2O2S
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C17H18N2O2S/c1-3-19-14-8-9-22-16(14)10-15(19)17(20)18-11-12-4-6-13(21-2)7-5-12/h4-10H,3,11H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -3.63588  SlogP: 4.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054154  Sterimol/B1: 2.23673  Sterimol/B2: 2.45773  Sterimol/B3: 5.12793
  Sterimol/B4: 7.77094  Sterimol/L: 17.318 
 
 Surface and Volume Properties
  Accessible surface: 582.619  Positive charged surface: 350.548  Negative charged surface: 232.071  Volume: 303
  Hydrophobic surface: 507.522  Hydrophilic surface: 75.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.