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PUBCHEM-ZINC00962829

 MMsINC code: MMs02745299
Type: Neutral
Formula: C20H26N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)CCC)C(OC)=O
InChI:   InChI=1/C20H26N2O3S/c1-6-11-22(12-17-21-16(13-26-17)19(24)25-5)18(23)14-7-9-15(10-8-14)20(2,3)4/h7-10,13H,6,11-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.97758  SlogP: 4.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680722  Sterimol/B1: 2.36052  Sterimol/B2: 3.4603  Sterimol/B3: 4.10474
  Sterimol/B4: 9.76242  Sterimol/L: 17.0755 
 
 Surface and Volume Properties
  Accessible surface: 654.922  Positive charged surface: 422.227  Negative charged surface: 232.695  Volume: 366.375
  Hydrophobic surface: 498.457  Hydrophilic surface: 156.465
 
 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.