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CHEMDIV-ZINC05036462

 MMsINC code: MMs00982196
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C17H16N2OS/c1-2-18-14-8-10-21-16(14)11-15(18)17(20)19-9-7-12-5-3-4-6-13(12)19/h3-6,8,10-11H,2,7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -3.71934  SlogP: 4.19197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131979  Sterimol/B1: 2.01616  Sterimol/B2: 2.44897  Sterimol/B3: 5.27895
  Sterimol/B4: 7.02686  Sterimol/L: 13.121 
 
 Surface and Volume Properties
  Accessible surface: 504.246  Positive charged surface: 287.254  Negative charged surface: 216.993  Volume: 280.875
  Hydrophobic surface: 450.932  Hydrophilic surface: 53.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.