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PUBCHEM-ZINC02887783

 MMsINC code: MMs02954506
Type: Neutral
Formula: C21H27N3O5S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCCOC)C)c1ccc(cc1)C)C
InChI:   InChI=1/C21H27N3O5S/c1-15-9-11-17(12-10-15)24(30(4,27)28)16(2)20(25)23-19-8-6-5-7-18(19)21(26)22-13-14-29-3/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.529 g/mol  logS: -4.38477  SlogP: 2.16442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590173  Sterimol/B1: 3.66022  Sterimol/B2: 3.76933  Sterimol/B3: 4.52127
  Sterimol/B4: 8.81839  Sterimol/L: 19.6314 
 
 Surface and Volume Properties
  Accessible surface: 718.397  Positive charged surface: 468.565  Negative charged surface: 249.832  Volume: 401.5
  Hydrophobic surface: 596.614  Hydrophilic surface: 121.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.