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PUBCHEM-ZINC04560117

 MMsINC code: MMs03134132
Type: Neutral
Formula: C20H26N2O5S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CCCOCC)C(OC)=O
InChI:   InChI=1/C20H26N2O5S/c1-3-26-11-7-10-22(12-18-21-17(15-28-18)20(24)25-2)19(23)14-27-13-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -3.24328  SlogP: 3.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594727  Sterimol/B1: 3.43549  Sterimol/B2: 3.74145  Sterimol/B3: 7.50229
  Sterimol/B4: 8.0214  Sterimol/L: 18.147 
 
 Surface and Volume Properties
  Accessible surface: 752.726  Positive charged surface: 507.434  Negative charged surface: 245.291  Volume: 388.625
  Hydrophobic surface: 624.48  Hydrophilic surface: 128.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.