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PUBCHEM-ZINC01065602

 MMsINC code: MMs02763303
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C21H26N2O4S/c1-16-4-9-18(10-5-16)23-28(25,26)20-11-6-17(7-12-20)8-13-21(24)22-15-19-3-2-14-27-19/h4-7,9-12,19,23H,2-3,8,13-15H2,1H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.30518  SlogP: 3.02359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486032  Sterimol/B1: 2.00647  Sterimol/B2: 3.53586  Sterimol/B3: 4.29384
  Sterimol/B4: 9.24203  Sterimol/L: 20.6937 
 
 Surface and Volume Properties
  Accessible surface: 704.784  Positive charged surface: 463.379  Negative charged surface: 241.405  Volume: 380.625
  Hydrophobic surface: 566.823  Hydrophilic surface: 137.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.