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ASINEX-ZINC00412733

 MMsINC code: MMs00129755
Type: Neutral
Formula: C20H20N2OS
SMILES:   S(CC(=O)Nc1ccccc1)c1nc2c(cc1CC)cccc2C
InChI:   InChI=1/C20H20N2OS/c1-3-15-12-16-9-7-8-14(2)19(16)22-20(15)24-13-18(23)21-17-10-5-4-6-11-17/h4-12H,3,13H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -6.13867  SlogP: 4.83639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256132  Sterimol/B1: 2.09426  Sterimol/B2: 2.55614  Sterimol/B3: 3.89578
  Sterimol/B4: 9.51583  Sterimol/L: 18.054 
 
 Surface and Volume Properties
  Accessible surface: 606.716  Positive charged surface: 358.759  Negative charged surface: 242.555  Volume: 332.375
  Hydrophobic surface: 506.209  Hydrophilic surface: 100.507
 
 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.