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ASINEX-ZINC04982708

 MMsINC code: MMs00421750
Type: Neutral
Formula: C20H33N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC(CN(C)C)(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H33N3O4S/c1-20(2,15-22(3)4)14-21-19(24)16-10-12-23(13-11-16)28(25,26)18-8-6-17(27-5)7-9-18/h6-9,16H,10-15H2,1-5H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.567 g/mol  logS: -2.33345  SlogP: 1.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515477  Sterimol/B1: 2.68095  Sterimol/B2: 4.44466  Sterimol/B3: 4.68557
  Sterimol/B4: 5.98431  Sterimol/L: 21.8596 
 
 Surface and Volume Properties
  Accessible surface: 698.869  Positive charged surface: 519.194  Negative charged surface: 179.675  Volume: 399.125
  Hydrophobic surface: 574.439  Hydrophilic surface: 124.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00421751
ASINEX-ZINC04982708