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ENAMINE-ZINC02277839

 MMsINC code: MMs01249187
Type: Neutral
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)=84.2666 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: 0.0664455  Sterimol/B1: 2.12665  Sterimol/B2: 3.64481  Sterimol/B3: 3.70352
  Sterimol/B4: 14.3951  Sterimol/L: 16.6045 
 
 Surface and Volume Properties
  Accessible surface: 721.037  Positive charged surface: 478.918  Negative charged surface: 242.119  Volume: 408.375
  Hydrophobic surface: 626.199  Hydrophilic surface: 94.838
 
 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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Ions/Tautomers related molecules


MMs01249188
ENAMINE-ZINC02277839