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ASINEX-ZINC01224374

 MMsINC code: MMs00232847
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)c1c2CCCCc2sc1NC(=O)CN1CCOCC1
InChI:   InChI=1/C21H23ClN2O3S/c22-15-7-5-14(6-8-15)20(26)19-16-3-1-2-4-17(16)28-21(19)23-18(25)13-24-9-11-27-12-10-24/h5-8H,1-4,9-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.63726  SlogP: 3.78194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739603  Sterimol/B1: 3.09908  Sterimol/B2: 4.52961  Sterimol/B3: 5.33221
  Sterimol/B4: 9.29515  Sterimol/L: 16.356 
 
 Surface and Volume Properties
  Accessible surface: 676.486  Positive charged surface: 445.112  Negative charged surface: 231.374  Volume: 380.5
  Hydrophobic surface: 607.813  Hydrophilic surface: 68.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00232848
ASINEX-ZINC01224374