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ASINEX-ZINC00309582

 MMsINC code: MMs00115765
Type: Neutral
Formula: C14H12ClN3O2S
SMILES:   Clc1cc(ccc1OC)C(=O)NC(=S)Nc1cccnc1
InChI:   InChI=1/C14H12ClN3O2S/c1-20-12-5-4-9(7-11(12)15)13(19)18-14(21)17-10-3-2-6-16-8-10/h2-8H,1H3,(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=135.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.788 g/mol  logS: -4.34489  SlogP: 2.8704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124633  Sterimol/B1: 2.74204  Sterimol/B2: 2.91056  Sterimol/B3: 4.07591
  Sterimol/B4: 5.23968  Sterimol/L: 18.4949 
 
 Surface and Volume Properties
  Accessible surface: 541.07  Positive charged surface: 309.632  Negative charged surface: 231.438  Volume: 275.875
  Hydrophobic surface: 410.349  Hydrophilic surface: 130.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.