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ENAMINE-ZINC06654504

 MMsINC code: MMs01694391
Type: Neutral
Formula: C17H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)N(CC)CC)c2c1cccc2
InChI:   InChI=1/C17H23N3O3S/c1-3-19(4-2)17(21)13-8-7-11-20(12-13)16-14-9-5-6-10-15(14)24(22,23)18-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -2.9511  SlogP: 1.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571888  Sterimol/B1: 3.31244  Sterimol/B2: 3.39926  Sterimol/B3: 4.08553
  Sterimol/B4: 6.71473  Sterimol/L: 16.606 
 
 Surface and Volume Properties
  Accessible surface: 573.558  Positive charged surface: 347.25  Negative charged surface: 226.308  Volume: 319.75
  Hydrophobic surface: 403.427  Hydrophilic surface: 170.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.