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ENAMINE-ZINC03381961

 MMsINC code: MMs01407505
Type: Ionized
Formula: C22H26N3O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(ccc1)C(=O)C)\C=C\c1ccccc
1
InChI:   InChI=1/C22H25N3O4S/c1-18(26)20-8-5-9-21(16-20)23-22(27)17-24-11-13-25(14-12-24)30(28,29)15-10-19-6-3-2-4-7-19/h2-10,15-16H,11-14,17H2,1H3,(H,23,27)/p+1/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -3.84609  SlogP: 1.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423104  Sterimol/B1: 2.51971  Sterimol/B2: 3.72404  Sterimol/B3: 3.96422
  Sterimol/B4: 9.41987  Sterimol/L: 19.4578 
 
 Surface and Volume Properties
  Accessible surface: 738.458  Positive charged surface: 444.637  Negative charged surface: 293.82  Volume: 407.625
  Hydrophobic surface: 573.031  Hydrophilic surface: 165.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01407504
ENAMINE-ZINC03381961