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ASINEX-ZINC04859393

 MMsINC code: MMs00386645
Type: Ionized
Formula: C22H28N3O3S+
SMILES:   s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C22H27N3O3S/c1-17-5-7-18(8-6-17)21(26)24-20(16-19-4-2-15-29-19)22(27)23-9-3-10-25-11-13-28-14-12-25/h2,4-8,15-16H,3,9-14H2,1H3,(H,23,27)(H,24,26)/p+1/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -4.69019  SlogP: 1.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582923  Sterimol/B1: 2.57526  Sterimol/B2: 3.72828  Sterimol/B3: 4.59401
  Sterimol/B4: 9.86612  Sterimol/L: 19.8089 
 
 Surface and Volume Properties
  Accessible surface: 728.97  Positive charged surface: 495.23  Negative charged surface: 233.74  Volume: 407.75
  Hydrophobic surface: 634.632  Hydrophilic surface: 94.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00386644
ASINEX-ZINC04859393