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CHEMBRIDGE-ZINC02327574

 MMsINC code: MMs00707330
Type: Neutral
Formula: C24H23N3O2S
SMILES:   S=C(Nc1ccc(Oc2ccccc2)cc1)NCCc1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C24H23N3O2S/c1-28-21-11-12-23-22(15-21)17(16-26-23)13-14-25-24(30)27-18-7-9-20(10-8-18)29-19-5-3-2-4-6-19/h2-12,15-16,26H,13-14H2,1H3,(H2,25,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -6.59719  SlogP: 5.49787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033364  Sterimol/B1: 2.48096  Sterimol/B2: 3.706  Sterimol/B3: 3.90429
  Sterimol/B4: 8.76099  Sterimol/L: 22.1347 
 
 Surface and Volume Properties
  Accessible surface: 732.428  Positive charged surface: 454.217  Negative charged surface: 274.582  Volume: 403
  Hydrophobic surface: 582.24  Hydrophilic surface: 150.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.