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ENAMINE-ZINC06628304

 MMsINC code: MMs01688018
Type: Ionized
Formula: C22H24N3O2S+
SMILES:   s1cc(nc1NC(=O)C(c1ccccc1)c1ccccc1)C[NH+]1CCOCC1
InChI:   InChI=1/C22H23N3O2S/c26-21(20(17-7-3-1-4-8-17)18-9-5-2-6-10-18)24-22-23-19(16-28-22)15-25-11-13-27-14-12-25/h1-10,16,20H,11-15H2,(H,23,24,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.82163  SlogP: 2.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710271  Sterimol/B1: 2.54421  Sterimol/B2: 3.81631  Sterimol/B3: 4.15602
  Sterimol/B4: 8.81318  Sterimol/L: 18.4765 
 
 Surface and Volume Properties
  Accessible surface: 693.33  Positive charged surface: 447.023  Negative charged surface: 246.308  Volume: 383.125
  Hydrophobic surface: 606.53  Hydrophilic surface: 86.8
 
 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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Parent related molecule:


MMs01688017
ENAMINE-ZINC06628304