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CHEMBRIDGE-ZINC01178910

 MMsINC code: MMs00681387
Type: Neutral
Formula: C21H16N2OS2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CSc3ccccc3)cc1)cccc2
InChI:   InChI=1/C21H16N2OS2/c24-20(14-25-17-6-2-1-3-7-17)22-16-12-10-15(11-13-16)21-23-18-8-4-5-9-19(18)26-21/h1-13H,14H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=97.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -7.77348  SlogP: 5.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00597178  Sterimol/B1: 2.41514  Sterimol/B2: 2.88129  Sterimol/B3: 4.02732
  Sterimol/B4: 4.74091  Sterimol/L: 22.9027 
 
 Surface and Volume Properties
  Accessible surface: 645.242  Positive charged surface: 331.396  Negative charged surface: 313.846  Volume: 350.375
  Hydrophobic surface: 544.652  Hydrophilic surface: 100.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.