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PUBCHEM-ZINC03871462

 MMsINC code: MMs03080477
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S(C(=O)C)CC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -3.67752  SlogP: 1.70527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189413  Sterimol/B1: 2.923  Sterimol/B2: 5.71001  Sterimol/B3: 6.64187
  Sterimol/B4: 8.13414  Sterimol/L: 15.9411 
 
 Surface and Volume Properties
  Accessible surface: 691.54  Positive charged surface: 423.474  Negative charged surface: 268.065  Volume: 380.875
  Hydrophobic surface: 485.638  Hydrophilic surface: 205.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03080478
PUBCHEM-ZINC03871462