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CHEMBRIDGE-ZINC04845039

 MMsINC code: MMs00801332
Type: Neutral
Formula: C20H22ClN3O3S
SMILES:   Clc1ccc(NC(=O)c2c3CCCc3sc2NC(=O)CN2CCOCC2)cc1
InChI:   InChI=1/C20H22ClN3O3S/c21-13-4-6-14(7-5-13)22-19(26)18-15-2-1-3-16(15)28-20(18)23-17(25)12-24-8-10-27-11-9-24/h4-7H,1-3,8-12H2,(H,22,26)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -5.01922  SlogP: 3.41314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594663  Sterimol/B1: 2.31276  Sterimol/B2: 4.70337  Sterimol/B3: 5.04932
  Sterimol/B4: 9.95098  Sterimol/L: 16.1371 
 
 Surface and Volume Properties
  Accessible surface: 688.563  Positive charged surface: 453.33  Negative charged surface: 235.233  Volume: 372.875
  Hydrophobic surface: 611.505  Hydrophilic surface: 77.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00801333
CHEMBRIDGE-ZINC04845039