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ASINEX-ZINC00914555

MMsINC code: MMs00217611

Type: Neutral
Formula: C24H24N2O4S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)CC1=Cc2c(NC1=O)cc(cc2C)C
InChI:   InChI=1/C24H24N2O4S2/c1-16-11-17(2)22-13-18(24(27)25-23(22)12-16)14-26(15-20-5-4-10-31-20)32(28,29)21-8-6-19(30-3)7-9-21/h4-13H,14-15H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -6.50547  SlogP: 4.86654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132653  Sterimol/B1: 2.41545  Sterimol/B2: 2.85951  Sterimol/B3: 5.62907
  Sterimol/B4: 8.02392  Sterimol/L: 17.1425 
 
 Surface and Volume Properties
  Accessible surface: 660.173  Positive charged surface: 375.206  Negative charged surface: 284.967  Volume: 424.625
  Hydrophobic surface: 542.201  Hydrophilic surface: 117.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.