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ASINEX-ZINC00802805

 MMsINC code: MMs00171016
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C)c1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-17-7-9-20(10-8-17)29(26,27)24(18-5-4-6-19(15-18)28-3)16-21(25)23-13-11-22(2)12-14-23/h4-10,15H,11-14,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.75991  SlogP: 1.97292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982903  Sterimol/B1: 2.21022  Sterimol/B2: 2.7608  Sterimol/B3: 5.84667
  Sterimol/B4: 10.0321  Sterimol/L: 17.2706 
 
 Surface and Volume Properties
  Accessible surface: 689.316  Positive charged surface: 480.608  Negative charged surface: 208.707  Volume: 393.375
  Hydrophobic surface: 606.899  Hydrophilic surface: 82.417
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00171017
ASINEX-ZINC00802805