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ENAMINE-ZINC04813353

 MMsINC code: MMs01552928
Type: Tautomer
Formula: C19H20N2O3S
SMILES:   s1cccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C19H20N2O3S/c1-20(2)10-11-21-16(14-9-6-12-25-14)15(18(23)19(21)24)17(22)13-7-4-3-5-8-13/h3-9,12,16,22H,10-11H2,1-2H3/b17-15+/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.56716  SlogP: 2.8269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0811872  Sterimol/B1: 2.48238  Sterimol/B2: 4.5488  Sterimol/B3: 4.688
  Sterimol/B4: 6.17746  Sterimol/L: 16.6415 
 
 Surface and Volume Properties
  Accessible surface: 582.467  Positive charged surface: 380.995  Negative charged surface: 201.472  Volume: 335.625
  Hydrophobic surface: 485.995  Hydrophilic surface: 96.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01552919
ENAMINE-ZINC04813353