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PUBCHEM-ZINC01112407

 MMsINC code: MMs02772368
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(=O)NCC1OCCC1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-5-7-17(8-6-16)15-23(28(2,25)26)19-11-9-18(10-12-19)21(24)22-14-20-4-3-13-27-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.38141  SlogP: 3.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090597  Sterimol/B1: 1.97382  Sterimol/B2: 3.46881  Sterimol/B3: 5.57103
  Sterimol/B4: 9.47572  Sterimol/L: 17.2012 
 
 Surface and Volume Properties
  Accessible surface: 674.083  Positive charged surface: 424.833  Negative charged surface: 249.25  Volume: 381.375
  Hydrophobic surface: 551.365  Hydrophilic surface: 122.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.