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ENAMINE-ZINC03299335

 MMsINC code: MMs01357638
Type: Neutral
Formula: C23H20N2OS2
SMILES:   s1c2c(nc1SC(C(=O)Nc1cc(ccc1C)C)c1ccccc1)cccc2
InChI:   InChI=1/C23H20N2OS2/c1-15-12-13-16(2)19(14-15)24-22(26)21(17-8-4-3-5-9-17)28-23-25-18-10-6-7-11-20(18)27-23/h3-14,21H,1-2H3,(H,24,26)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -8.09185  SlogP: 6.48074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113154  Sterimol/B1: 2.99469  Sterimol/B2: 3.9494  Sterimol/B3: 6.73256
  Sterimol/B4: 6.94866  Sterimol/L: 18.6683 
 
 Surface and Volume Properties
  Accessible surface: 670.419  Positive charged surface: 365.564  Negative charged surface: 304.855  Volume: 383
  Hydrophobic surface: 584.412  Hydrophilic surface: 86.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.