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ENAMINE-ZINC06587052

 MMsINC code: MMs01678831
Type: Neutral
Formula: C23H30N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCC(C)c1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c1-20(22-10-6-3-7-11-22)18-24-23(27)19-25-13-15-26(16-14-25)30(28,29)17-12-21-8-4-2-5-9-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,24,27)/p+1/b17-12+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.7411  SlogP: 1.1075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792717  Sterimol/B1: 2.99089  Sterimol/B2: 5.33774  Sterimol/B3: 6.0783
  Sterimol/B4: 6.53328  Sterimol/L: 18.5657 
 
 Surface and Volume Properties
  Accessible surface: 731.826  Positive charged surface: 461.834  Negative charged surface: 269.992  Volume: 425.125
  Hydrophobic surface: 588.961  Hydrophilic surface: 142.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01678832
ENAMINE-ZINC06587052