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ASINEX-ZINC01345903

 MMsINC code: MMs00241721
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O3S/c27-24(25-23-16-8-7-15-22(23)19-10-3-1-4-11-19)20-12-9-17-26(18-20)30(28,29)21-13-5-2-6-14-21/h1-8,10-11,13-16,20H,9,12,17-18H2,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.03011  SlogP: 4.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14492  Sterimol/B1: 2.48192  Sterimol/B2: 3.98193  Sterimol/B3: 5.2554
  Sterimol/B4: 8.97422  Sterimol/L: 15.3353 
 
 Surface and Volume Properties
  Accessible surface: 667.331  Positive charged surface: 371.5  Negative charged surface: 291.874  Volume: 397
  Hydrophobic surface: 589.27  Hydrophilic surface: 78.061
 
 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.