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AURORAFEINCHEMIE-ZINC04935054

 MMsINC code: MMs00471777
Type: Neutral
Formula: C24H28N2O2S
SMILES:   S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H28N2O2S/c27-23(25-20-12-5-2-6-13-20)22(17-29-16-18-9-3-1-4-10-18)26-15-19-11-7-8-14-21(19)24(26)28/h1,3-4,7-11,14,20,22H,2,5-6,12-13,15-17H2,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.566 g/mol  logS: -5.95091  SlogP: 4.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675589  Sterimol/B1: 2.9771  Sterimol/B2: 3.46361  Sterimol/B3: 4.36883
  Sterimol/B4: 10.8044  Sterimol/L: 18.9168 
 
 Surface and Volume Properties
  Accessible surface: 726.938  Positive charged surface: 475.215  Negative charged surface: 251.723  Volume: 407.375
  Hydrophobic surface: 651.758  Hydrophilic surface: 75.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.