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ASINEX-ZINC04133160

 MMsINC code: MMs00308976
Type: Neutral
Formula: C20H16N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2ccccc2)cccc1
InChI:   InChI=1/C20H16N2OS/c1-2-7-14(8-3-1)20-22-17(15-9-4-5-10-18(15)23-20)13-16(21-22)19-11-6-12-24-19/h1-12,17,20H,13H2/t17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=112.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -5.01061  SlogP: 5.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932448  Sterimol/B1: 2.70212  Sterimol/B2: 2.80036  Sterimol/B3: 4.21929
  Sterimol/B4: 10.4589  Sterimol/L: 14.2987 
 
 Surface and Volume Properties
  Accessible surface: 562.73  Positive charged surface: 288.963  Negative charged surface: 273.767  Volume: 315.125
  Hydrophobic surface: 542.971  Hydrophilic surface: 19.759
 
 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.