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ASINEX-ZINC00888529

 MMsINC code: MMs00208928
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(C)c(c23)C)ccc1C
InChI:   InChI=1/C17H16ClN3OS2/c1-9-4-5-12(6-13(9)18)21-14(22)7-23-16-15-10(2)11(3)24-17(15)20-8-19-16/h4-6,8H,7H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=89.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.25038  SlogP: 5.00076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152474  Sterimol/B1: 2.6858  Sterimol/B2: 3.02327  Sterimol/B3: 3.44465
  Sterimol/B4: 7.26019  Sterimol/L: 18.4947 
 
 Surface and Volume Properties
  Accessible surface: 610.463  Positive charged surface: 329.976  Negative charged surface: 275.376  Volume: 332.875
  Hydrophobic surface: 480.165  Hydrophilic surface: 130.298
 
 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.