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ASINEX-ZINC02668426

 MMsINC code: MMs00276043
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(=O)NCCCOC)c1NC(=O)c1ccccc1OC
InChI:   InChI=1/C21H26N2O4S/c1-26-13-7-12-22-20(25)18-15-9-4-6-11-17(15)28-21(18)23-19(24)14-8-3-5-10-16(14)27-2/h3,5,8,10H,4,6-7,9,11-13H2,1-2H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.94961  SlogP: 3.65404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451552  Sterimol/B1: 2.2372  Sterimol/B2: 2.38362  Sterimol/B3: 4.75399
  Sterimol/B4: 13.0375  Sterimol/L: 17.2479 
 
 Surface and Volume Properties
  Accessible surface: 705.698  Positive charged surface: 525.36  Negative charged surface: 180.338  Volume: 385
  Hydrophobic surface: 627.996  Hydrophilic surface: 77.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.