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ENAMINE-ZINC03234229

 MMsINC code: MMs01320786
Type: Neutral
Formula: C19H17N3O3S
SMILES:   s1cc(nc1Nc1ccccc1)COC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C19H17N3O3S/c23-17(11-20-18(24)14-7-3-1-4-8-14)25-12-16-13-26-19(22-16)21-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -4.95169  SlogP: 3.6263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00679685  Sterimol/B1: 2.62994  Sterimol/B2: 2.84702  Sterimol/B3: 3.34008
  Sterimol/B4: 4.63673  Sterimol/L: 22.8391 
 
 Surface and Volume Properties
  Accessible surface: 652.141  Positive charged surface: 365.345  Negative charged surface: 286.797  Volume: 339.375
  Hydrophobic surface: 511.717  Hydrophilic surface: 140.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.