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ENAMINE-ZINC04812504

 MMsINC code: MMs01552895
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C16H17N3O3S/c1-11(20)18-6-8-19(9-7-18)16-17-15(22)14(23-16)10-12-4-2-3-5-13(12)21/h2-5,10,21H,6-9H2,1H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -2.94027  SlogP: 1.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029021  Sterimol/B1: 3.14238  Sterimol/B2: 3.31264  Sterimol/B3: 3.43867
  Sterimol/B4: 5.11562  Sterimol/L: 18.0296 
 
 Surface and Volume Properties
  Accessible surface: 558.099  Positive charged surface: 356.522  Negative charged surface: 201.577  Volume: 301.5
  Hydrophobic surface: 373.953  Hydrophilic surface: 184.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.