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ENAMINE-ZINC05035104

 MMsINC code: MMs01578008
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)N(Cc1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C18H18N2OS2/c1-13-7-9-14(10-8-13)11-20(2)17(21)12-22-18-19-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.00153  SlogP: 4.62182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670393  Sterimol/B1: 2.45821  Sterimol/B2: 2.73873  Sterimol/B3: 5.08746
  Sterimol/B4: 7.21708  Sterimol/L: 18.917 
 
 Surface and Volume Properties
  Accessible surface: 606.358  Positive charged surface: 345.683  Negative charged surface: 260.675  Volume: 324
  Hydrophobic surface: 502.227  Hydrophilic surface: 104.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.