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PUBCHEM-ZINC01115629

 MMsINC code: MMs02772812
Type: Neutral
Formula: C21H16N2OS2
SMILES:   s1c2c(nc1-c1cc(NC(=O)CSc3ccccc3)ccc1)cccc2
InChI:   InChI=1/C21H16N2OS2/c24-20(14-25-17-9-2-1-3-10-17)22-16-8-6-7-15(13-16)21-23-18-11-4-5-12-19(18)26-21/h1-13H,14H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.0901 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: 0.00963993  Sterimol/B1: 2.50338  Sterimol/B2: 3.19876  Sterimol/B3: 4.14968
  Sterimol/B4: 7.76943  Sterimol/L: 20.4926 
 
 Surface and Volume Properties
  Accessible surface: 651.493  Positive charged surface: 335.559  Negative charged surface: 315.934  Volume: 349.875
  Hydrophobic surface: 548.405  Hydrophilic surface: 103.088
 
 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.