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ASINEX-ZINC00933646

 MMsINC code: MMs00225962
Type: Neutral
Formula: C23H26N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O5S3/c1-30-20-7-4-6-19(16-20)17-25(18-21-8-5-15-31-21)33(28,29)23-11-9-22(10-12-23)32(26,27)24-13-2-3-14-24/h4-12,15-16H,2-3,13-14,17-18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.668 g/mol  logS: -5.15723  SlogP: 4.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102823  Sterimol/B1: 2.12941  Sterimol/B2: 2.57397  Sterimol/B3: 5.98171
  Sterimol/B4: 12.1295  Sterimol/L: 18.407 
 
 Surface and Volume Properties
  Accessible surface: 727.212  Positive charged surface: 430.357  Negative charged surface: 296.855  Volume: 446.125
  Hydrophobic surface: 598.282  Hydrophilic surface: 128.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.