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ASINEX-ZINC00676624

 MMsINC code: MMs00148150
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-27-19-9-7-17(8-10-19)15-20-21(26)23-22(28-20)25-13-11-24(12-14-25)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.94445  SlogP: 3.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297268  Sterimol/B1: 2.68329  Sterimol/B2: 3.31024  Sterimol/B3: 3.34883
  Sterimol/B4: 9.2691  Sterimol/L: 19.2849 
 
 Surface and Volume Properties
  Accessible surface: 679.879  Positive charged surface: 453.455  Negative charged surface: 226.424  Volume: 377.75
  Hydrophobic surface: 560.161  Hydrophilic surface: 119.718
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00148151
ASINEX-ZINC00676624