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IFLAB-ZINC05146737

 MMsINC code: MMs02072648
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NC(C)C
InChI:   InChI=1/C17H19N3O2S/c1-11(2)18-16(21)8-13-10-23-17-19-15(9-20(13)17)12-4-6-14(22-3)7-5-12/h4-7,9-11H,8H2,1-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.55197  SlogP: 3.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406014  Sterimol/B1: 2.15511  Sterimol/B2: 3.31414  Sterimol/B3: 3.44007
  Sterimol/B4: 9.6478  Sterimol/L: 16.9775 
 
 Surface and Volume Properties
  Accessible surface: 596.191  Positive charged surface: 370.494  Negative charged surface: 225.697  Volume: 315.375
  Hydrophobic surface: 474.209  Hydrophilic surface: 121.982
 
 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.