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ASINEX-ZINC00922931

 MMsINC code: MMs00222087
Type: Neutral
Formula: C25H30N2O4S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(CC2)C)cc1)CCc1ccccc1
InChI:   InChI=1/C25H30N2O4S3/c1-21-13-16-26(17-14-21)33(28,29)24-9-11-25(12-10-24)34(30,31)27(20-23-8-5-19-32-23)18-15-22-6-3-2-4-7-22/h2-12,19,21H,13-18,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.723 g/mol  logS: -5.88531  SlogP: 4.86867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626007  Sterimol/B1: 4.49384  Sterimol/B2: 4.84947  Sterimol/B3: 5.05352
  Sterimol/B4: 7.50221  Sterimol/L: 20.704 
 
 Surface and Volume Properties
  Accessible surface: 764.825  Positive charged surface: 437.832  Negative charged surface: 326.993  Volume: 470
  Hydrophobic surface: 636.989  Hydrophilic surface: 127.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.