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ASINEX-ZINC04247987

 MMsINC code: MMs00321633
Type: Neutral
Formula: C18H14N2OS2
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2sccc2)cccc1
InChI:   InChI=1/C18H14N2OS2/c1-2-6-15-12(5-1)14-11-13(16-7-3-9-22-16)19-20(14)18(21-15)17-8-4-10-23-17/h1-10,14,18H,11H2/t14-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=104.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -4.81728  SlogP: 5.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127224  Sterimol/B1: 2.44043  Sterimol/B2: 3.74697  Sterimol/B3: 4.07364
  Sterimol/B4: 9.20921  Sterimol/L: 14.6177 
 
 Surface and Volume Properties
  Accessible surface: 556.144  Positive charged surface: 266.232  Negative charged surface: 289.912  Volume: 305.625
  Hydrophobic surface: 522.814  Hydrophilic surface: 33.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.