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PUBCHEM-ZINC04795474

 MMsINC code: MMs03172283
Type: Neutral
Formula: C22H28N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C(C)C)CCOC)c1ccccc1
InChI:   InChI=1/C22H28N2O3S/c1-16(2)22(26)23(12-13-27-3)15-20(25)24-11-9-19-18(10-14-28-19)21(24)17-7-5-4-6-8-17/h4-8,10,14,16,21H,9,11-13,15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -3.80358  SlogP: 3.44867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190077  Sterimol/B1: 3.47055  Sterimol/B2: 3.92155  Sterimol/B3: 5.00074
  Sterimol/B4: 7.70788  Sterimol/L: 13.6751 
 
 Surface and Volume Properties
  Accessible surface: 670.853  Positive charged surface: 439.792  Negative charged surface: 231.061  Volume: 394.75
  Hydrophobic surface: 596.474  Hydrophilic surface: 74.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.