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PUBCHEM-ZINC00961173

 MMsINC code: MMs02744745
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)COCc1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C20H27N3O3S/c1-14(2)21-20(25)17-13-27-18(22-17)10-23(15(3)4)19(24)12-26-11-16-8-6-5-7-9-16/h5-9,13-15H,10-12H2,1-4H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -3.6449  SlogP: 3.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114951  Sterimol/B1: 2.46454  Sterimol/B2: 2.7986  Sterimol/B3: 4.83098
  Sterimol/B4: 12.121  Sterimol/L: 15.197 
 
 Surface and Volume Properties
  Accessible surface: 710.403  Positive charged surface: 441.585  Negative charged surface: 268.817  Volume: 383.75
  Hydrophobic surface: 545.242  Hydrophilic surface: 165.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.