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ENAMINE-ZINC03539003

 MMsINC code: MMs01497710
Type: Neutral
Formula: C23H26N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(ccc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25N3O3S/c1-18-5-4-8-21(15-18)24-23(27)17-25-11-13-26(14-12-25)30(28,29)22-10-9-19-6-2-3-7-20(19)16-22/h2-10,15-16H,11-14,17H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -5.66901  SlogP: 1.67612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840985  Sterimol/B1: 3.74226  Sterimol/B2: 4.29931  Sterimol/B3: 4.62059
  Sterimol/B4: 8.09171  Sterimol/L: 16.8837 
 
 Surface and Volume Properties
  Accessible surface: 700.358  Positive charged surface: 422.235  Negative charged surface: 270.782  Volume: 408.375
  Hydrophobic surface: 579.382  Hydrophilic surface: 120.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01497711
ENAMINE-ZINC03539003