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ASINEX-ZINC00794847

 MMsINC code: MMs00166499
Type: Neutral
Formula: C18H12N2O2S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)Cc1ccccc1C#N
InChI:   InChI=1/C18H12N2O2S/c19-11-14-5-1-2-6-15(14)12-20-16-9-3-7-13-8-4-10-17(18(13)16)23(20,21)22/h1-10H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -5.47351  SlogP: 3.68678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131088  Sterimol/B1: 2.9683  Sterimol/B2: 3.72028  Sterimol/B3: 4.55475
  Sterimol/B4: 6.94275  Sterimol/L: 13.149 
 
 Surface and Volume Properties
  Accessible surface: 498.009  Positive charged surface: 235.441  Negative charged surface: 252.356  Volume: 283.875
  Hydrophobic surface: 391.09  Hydrophilic surface: 106.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.