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CHEMBRIDGE-ZINC00317117

 MMsINC code: MMs00607857
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)CC(C)C)c(cc1)C)cccc2
InChI:   InChI=1/C19H20N2OS/c1-12(2)10-18(22)20-16-11-14(9-8-13(16)3)19-21-15-6-4-5-7-17(15)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)=77.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.35778  SlogP: 5.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157475  Sterimol/B1: 2.36226  Sterimol/B2: 2.88391  Sterimol/B3: 2.99953
  Sterimol/B4: 9.45266  Sterimol/L: 17.0588 
 
 Surface and Volume Properties
  Accessible surface: 592.574  Positive charged surface: 355.236  Negative charged surface: 237.338  Volume: 322
  Hydrophobic surface: 499.512  Hydrophilic surface: 93.062
 
 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.