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IFLAB-ZINC04854034

 MMsINC code: MMs02066512
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S(=O)(=O)(N1CCn2c(ccc2)C1c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H22N2O3S/c1-29-21-11-8-19(9-12-21)24-23-7-4-14-25(23)15-16-26(24)30(27,28)22-13-10-18-5-2-3-6-20(18)17-22/h2-14,17,24H,15-16H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.40149  SlogP: 4.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978344  Sterimol/B1: 2.52734  Sterimol/B2: 3.12635  Sterimol/B3: 4.84696
  Sterimol/B4: 10.5522  Sterimol/L: 15.954 
 
 Surface and Volume Properties
  Accessible surface: 640.324  Positive charged surface: 391.722  Negative charged surface: 237.963  Volume: 388.75
  Hydrophobic surface: 573.698  Hydrophilic surface: 66.626
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.