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ASINEX-ZINC00921481

 MMsINC code: MMs00221382
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ccccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H24N2O3S/c1-18-11-13-22(14-12-18)30(28,29)26-17-21-10-6-5-9-20(21)15-23(26)24(27)25-16-19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3,(H,25,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.6646  SlogP: 3.95979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12758  Sterimol/B1: 2.52317  Sterimol/B2: 3.12714  Sterimol/B3: 5.79919
  Sterimol/B4: 10.055  Sterimol/L: 17.3221 
 
 Surface and Volume Properties
  Accessible surface: 679.56  Positive charged surface: 396.571  Negative charged surface: 282.989  Volume: 397.375
  Hydrophobic surface: 608.002  Hydrophilic surface: 71.558
 
 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.