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ENAMINE-ZINC03584472

 MMsINC code: MMs01517933
Type: Ionized
Formula: C22H31N3O3S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+](Cc1ccc(cc1)C(C)(C
)C)C
InChI:   InChI=1/C22H31N3O3S/c1-22(2,3)19-9-5-18(6-10-19)15-25(4)16-21(26)24-14-13-17-7-11-20(12-8-17)29(23,27)28/h5-12H,13-16H2,1-4H3,(H3,23,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -5.50446  SlogP: 1.59567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350712  Sterimol/B1: 2.31498  Sterimol/B2: 3.59064  Sterimol/B3: 5.07866
  Sterimol/B4: 5.73241  Sterimol/L: 24.054 
 
 Surface and Volume Properties
  Accessible surface: 754.048  Positive charged surface: 474.699  Negative charged surface: 279.349  Volume: 417.125
  Hydrophobic surface: 529.332  Hydrophilic surface: 224.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs01517931
ENAMINE-ZINC03584472