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ASINEX-ZINC04895306

 MMsINC code: MMs00397664
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C)c1cc(C)c(cc1)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C22H28N2O4S/c1-16-4-5-19(14-17(16)2)18(3)23-8-10-24(11-9-23)29(25,26)20-6-7-21-22(15-20)28-13-12-27-21/h4-7,14-15,18H,8-13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.63772  SlogP: 3.23764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127313  Sterimol/B1: 3.58962  Sterimol/B2: 4.26868  Sterimol/B3: 5.8897
  Sterimol/B4: 7.14183  Sterimol/L: 16.9233 
 
 Surface and Volume Properties
  Accessible surface: 670.888  Positive charged surface: 461.408  Negative charged surface: 209.48  Volume: 391.5
  Hydrophobic surface: 573.802  Hydrophilic surface: 97.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00397665
ASINEX-ZINC04895306