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CHEMDIV-ZINC05051134

 MMsINC code: MMs00983483
Type: Neutral
Formula: C24H23NO4S
SMILES:   s1c-2c(cc1C(=O)N1CCc3c(cc(OC)c(OC)c3)C1C)COc1c-2cccc1
InChI:   InChI=1/C24H23NO4S/c1-14-18-12-21(28-3)20(27-2)10-15(18)8-9-25(14)24(26)22-11-16-13-29-19-7-5-4-6-17(19)23(16)30-22/h4-7,10-12,14H,8-9,13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -6.17939  SlogP: 5.44607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118932  Sterimol/B1: 1.969  Sterimol/B2: 5.42983  Sterimol/B3: 6.94078
  Sterimol/B4: 6.94579  Sterimol/L: 17.7767 
 
 Surface and Volume Properties
  Accessible surface: 669.187  Positive charged surface: 460.83  Negative charged surface: 208.357  Volume: 392.125
  Hydrophobic surface: 578.924  Hydrophilic surface: 90.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.