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AURORAFEINCHEMIE-ZINC03243700

 MMsINC code: MMs00455767
Type: Neutral
Formula: C24H23N3O2S
SMILES:   S(CCC(NC(=O)c1ccc(Oc2ccccc2)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C24H23N3O2S/c1-30-16-15-22(23-25-20-9-5-6-10-21(20)26-23)27-24(28)17-11-13-19(14-12-17)29-18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3,(H,25,26)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -6.52679  SlogP: 5.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439026  Sterimol/B1: 2.40745  Sterimol/B2: 3.37792  Sterimol/B3: 4.29992
  Sterimol/B4: 12.7531  Sterimol/L: 19.7761 
 
 Surface and Volume Properties
  Accessible surface: 731.28  Positive charged surface: 408.464  Negative charged surface: 322.817  Volume: 401
  Hydrophobic surface: 637.46  Hydrophilic surface: 93.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.