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ASINEX-ZINC00812006

 MMsINC code: MMs00175810
Type: Neutral
Formula: C19H12ClN3OS
SMILES:   Clc1ncccc1C(=O)Nc1ccccc1-c1sc2c(n1)cccc2
InChI:   InChI=1/C19H12ClN3OS/c20-17-13(7-5-11-21-17)18(24)22-14-8-2-1-6-12(14)19-23-15-9-3-4-10-16(15)25-19/h1-11H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.844 g/mol  logS: -6.51305  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293768  Sterimol/B1: 2.48104  Sterimol/B2: 2.7379  Sterimol/B3: 3.83694
  Sterimol/B4: 10.5874  Sterimol/L: 14.9106 
 
 Surface and Volume Properties
  Accessible surface: 575.269  Positive charged surface: 295.792  Negative charged surface: 279.476  Volume: 318.25
  Hydrophobic surface: 504.855  Hydrophilic surface: 70.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.