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ASINEX-ZINC02346437

 MMsINC code: MMs00269688
Type: Neutral
Formula: C21H14N2OS2
SMILES:   s1c2c(nc1SCC(=O)n1c3c(c4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C21H14N2OS2/c24-20(13-25-21-22-16-9-3-6-12-19(16)26-21)23-17-10-4-1-7-14(17)15-8-2-5-11-18(15)23/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=96.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -7.90537  SlogP: 5.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00185442  Sterimol/B1: 2.37471  Sterimol/B2: 2.37539  Sterimol/B3: 3.59939
  Sterimol/B4: 7.28114  Sterimol/L: 18.9158 
 
 Surface and Volume Properties
  Accessible surface: 599.399  Positive charged surface: 266.521  Negative charged surface: 322.021  Volume: 342.25
  Hydrophobic surface: 499.105  Hydrophilic surface: 100.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.