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CHEMDIV-ZINC04078329

 MMsINC code: MMs00925249
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(oc(C(=O)NCc3ccccc3OC)c2C)cc1
InChI:   InChI=1/C22H24N2O5S/c1-15-18-13-17(30(26,27)24-11-5-6-12-24)9-10-20(18)29-21(15)22(25)23-14-16-7-3-4-8-19(16)28-2/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -5.57395  SlogP: 3.73072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816833  Sterimol/B1: 2.47978  Sterimol/B2: 2.48836  Sterimol/B3: 6.12611
  Sterimol/B4: 7.84338  Sterimol/L: 19.1937 
 
 Surface and Volume Properties
  Accessible surface: 713.411  Positive charged surface: 474.009  Negative charged surface: 233.474  Volume: 392.5
  Hydrophobic surface: 602.475  Hydrophilic surface: 110.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.