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CHEMBLOCK-ZINC00060360

 MMsINC code: MMs00491987
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CC(C)C)cc1)C
InChI:   InChI=1/C19H20N2OS/c1-12(2)10-18(22)20-15-7-5-14(6-8-15)19-21-16-9-4-13(3)11-17(16)23-19/h4-9,11-12H,10H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.67123  SlogP: 5.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196209  Sterimol/B1: 3.17433  Sterimol/B2: 3.32088  Sterimol/B3: 3.99334
  Sterimol/B4: 4.78244  Sterimol/L: 20.2656 
 
 Surface and Volume Properties
  Accessible surface: 606.021  Positive charged surface: 365.592  Negative charged surface: 240.429  Volume: 321
  Hydrophobic surface: 506.565  Hydrophilic surface: 99.456
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.