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ASINEX-ZINC00058367

 MMsINC code: MMs00066510
Type: Neutral
Formula: C16H9ClN2OS
SMILES:   Clc1ccccc1\C=C\1/Sc2n(c3c(n2)cccc3)C/1=O
InChI:   InChI=1/C16H9ClN2OS/c17-11-6-2-1-5-10(11)9-14-15(20)19-13-8-4-3-7-12(13)18-16(19)21-14/h1-9H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.78 g/mol  logS: -6.33573  SlogP: 4.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583685  Sterimol/B1: 2.097  Sterimol/B2: 2.53572  Sterimol/B3: 3.06041
  Sterimol/B4: 6.44133  Sterimol/L: 16.2715 
 
 Surface and Volume Properties
  Accessible surface: 500.113  Positive charged surface: 210.551  Negative charged surface: 289.562  Volume: 269
  Hydrophobic surface: 419.896  Hydrophilic surface: 80.217
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.