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IFLAB-ZINC00955546

 MMsINC code: MMs01982204
Type: Neutral
Formula: C20H14ClN3OS2
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3scc(c23)-c2ccccc2)cc1
InChI:   InChI=1/C20H14ClN3OS2/c21-14-6-8-15(9-7-14)24-17(25)11-27-20-18-16(13-4-2-1-3-5-13)10-26-19(18)22-12-23-20/h1-10,12H,11H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=119.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.937 g/mol  logS: -9.04243  SlogP: 5.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351556  Sterimol/B1: 2.37469  Sterimol/B2: 3.14767  Sterimol/B3: 3.16416
  Sterimol/B4: 10.0077  Sterimol/L: 18.3326 
 
 Surface and Volume Properties
  Accessible surface: 631.641  Positive charged surface: 317.863  Negative charged surface: 309.447  Volume: 356.75
  Hydrophobic surface: 517.945  Hydrophilic surface: 113.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.