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IBS-ZINC02203694

 MMsINC code: MMs01801590
Type: Ionized
Formula: C20H24N3O3S+
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C20H23N3O3S/c24-19(16-5-2-1-3-6-16)22-18(15-17-7-4-14-27-17)20(25)21-8-9-23-10-12-26-13-11-23/h1-7,14-15H,8-13H2,(H,21,25)(H,22,24)/p+1/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -4.0145  SlogP: 0.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793294  Sterimol/B1: 2.80712  Sterimol/B2: 3.4798  Sterimol/B3: 3.7603
  Sterimol/B4: 11.84  Sterimol/L: 16.0219 
 
 Surface and Volume Properties
  Accessible surface: 672.795  Positive charged surface: 428.198  Negative charged surface: 244.596  Volume: 374.375
  Hydrophobic surface: 578.542  Hydrophilic surface: 94.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01801589
IBS-ZINC02203694