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CHEMBRIDGE-ZINC00935940

 MMsINC code: MMs00645716
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc4CC(CCc4c3C2=O)C)c(OC)cc1
InChI:   InChI=1/C20H20ClN3O3S/c1-11-3-5-13-16(7-11)28-19-18(13)20(26)24(10-22-19)9-17(25)23-14-8-12(21)4-6-15(14)27-2/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,23,25)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.33188  SlogP: 4.28914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888472  Sterimol/B1: 2.60196  Sterimol/B2: 4.79998  Sterimol/B3: 5.5492
  Sterimol/B4: 7.20217  Sterimol/L: 17.9402 
 
 Surface and Volume Properties
  Accessible surface: 667.439  Positive charged surface: 418.039  Negative charged surface: 249.401  Volume: 367.875
  Hydrophobic surface: 538.16  Hydrophilic surface: 129.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.