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ENAMINE-ZINC05017484

 MMsINC code: MMs01575233
Type: Neutral
Formula: C16H15N3O2S2
SMILES:   s1cccc1-c1nc(SC(C(OCC)=O)c2ccccc2)[nH]n1
InChI:   InChI=1/C16H15N3O2S2/c1-2-21-15(20)13(11-7-4-3-5-8-11)23-16-17-14(18-19-16)12-9-6-10-22-12/h3-10,13H,2H2,1H3,(H,17,18,19)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -6.41801  SlogP: 4.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17868  Sterimol/B1: 2.3849  Sterimol/B2: 5.04191  Sterimol/B3: 5.09357
  Sterimol/B4: 7.09475  Sterimol/L: 16.6462 
 
 Surface and Volume Properties
  Accessible surface: 575.552  Positive charged surface: 324.017  Negative charged surface: 251.535  Volume: 310.75
  Hydrophobic surface: 416.441  Hydrophilic surface: 159.111
 
 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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Ions/Tautomers related molecules: no related molecules available.