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ASINEX-ZINC00244029

 MMsINC code: MMs00098020
Type: Neutral
Formula: C20H16N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -6.6375  SlogP: 4.90402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100679  Sterimol/B1: 2.86014  Sterimol/B2: 2.99617  Sterimol/B3: 3.08192
  Sterimol/B4: 7.72827  Sterimol/L: 17.0156 
 
 Surface and Volume Properties
  Accessible surface: 570.355  Positive charged surface: 321.385  Negative charged surface: 237.899  Volume: 318
  Hydrophobic surface: 481.337  Hydrophilic surface: 89.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.