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ENAMINE-ZINC04516521

 MMsINC code: MMs01545280
Type: Neutral
Formula: C18H19N3OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2ccc(cc2C)C)n1CC
InChI:   InChI=1/C18H19N3OS2/c1-4-21-17(16-6-5-9-23-16)19-20-18(21)24-11-15(22)14-8-7-12(2)10-13(14)3/h5-10H,4,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -7.18304  SlogP: 4.88474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152229  Sterimol/B1: 2.04571  Sterimol/B2: 2.47347  Sterimol/B3: 3.66549
  Sterimol/B4: 6.9311  Sterimol/L: 19.8006 
 
 Surface and Volume Properties
  Accessible surface: 611.358  Positive charged surface: 341.314  Negative charged surface: 270.044  Volume: 336.625
  Hydrophobic surface: 503.874  Hydrophilic surface: 107.484
 
 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.