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ASINEX-ZINC00730339

 MMsINC code: MMs00156341
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NCC1OCCC1
InChI:   InChI=1/C21H23ClN2O3S/c22-16-9-3-1-7-14(16)19(25)24-21-18(15-8-2-4-10-17(15)28-21)20(26)23-12-13-6-5-11-27-13/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,23,26)(H,24,25)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.98413  SlogP: 4.44134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678438  Sterimol/B1: 3.53679  Sterimol/B2: 4.27432  Sterimol/B3: 4.36335
  Sterimol/B4: 9.73469  Sterimol/L: 15.8902 
 
 Surface and Volume Properties
  Accessible surface: 684.73  Positive charged surface: 430.906  Negative charged surface: 253.824  Volume: 379.5
  Hydrophobic surface: 619.573  Hydrophilic surface: 65.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.