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AURORAFEINCHEMIE-ZINC04884695

 MMsINC code: MMs00471650
Type: Neutral
Formula: C24H23N3O2S
SMILES:   S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O2S/c28-23(26-14-19-9-6-12-25-13-19)22(17-30-16-18-7-2-1-3-8-18)27-15-20-10-4-5-11-21(20)24(27)29/h1-13,22H,14-17H2,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.98953  SlogP: 4.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826627  Sterimol/B1: 2.76463  Sterimol/B2: 3.48848  Sterimol/B3: 4.391
  Sterimol/B4: 11.5315  Sterimol/L: 17.8478 
 
 Surface and Volume Properties
  Accessible surface: 732.061  Positive charged surface: 463.092  Negative charged surface: 268.969  Volume: 405.875
  Hydrophobic surface: 630.154  Hydrophilic surface: 101.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.