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ENAMINE-ZINC06110950

 MMsINC code: MMs01656506
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1c2N=CN(CC(=O)c3cc(C)c(cc3C)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H20N2O2S/c1-10-6-12(3)15(7-11(10)2)16(22)8-21-9-20-18-17(19(21)23)13(4)14(5)24-18/h6-7,9H,8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -5.94162  SlogP: 4.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741486  Sterimol/B1: 3.30093  Sterimol/B2: 4.59605  Sterimol/B3: 4.89904
  Sterimol/B4: 5.00862  Sterimol/L: 17.8851 
 
 Surface and Volume Properties
  Accessible surface: 592.026  Positive charged surface: 344.051  Negative charged surface: 247.975  Volume: 327.125
  Hydrophobic surface: 512.951  Hydrophilic surface: 79.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.