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PUBCHEM-ZINC04647565

 MMsINC code: MMs03145441
Type: Neutral
Formula: C24H27N3O5S2
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1
InChI:   InChI=1/C24H27N3O5S2/c1-31-20-9-7-19(8-10-20)26-34(29,30)21-5-2-4-18(16-21)24(28)25-17-22(23-6-3-15-33-23)27-11-13-32-14-12-27/h2-10,15-16,22,26H,11-14,17H2,1H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.628 g/mol  logS: -5.00717  SlogP: 3.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11702  Sterimol/B1: 3.06274  Sterimol/B2: 3.5679  Sterimol/B3: 5.95581
  Sterimol/B4: 8.55825  Sterimol/L: 18.0533 
 
 Surface and Volume Properties
  Accessible surface: 759.777  Positive charged surface: 491.13  Negative charged surface: 268.648  Volume: 449.5
  Hydrophobic surface: 622.883  Hydrophilic surface: 136.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03145442
PUBCHEM-ZINC04647565