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ASINEX-ZINC00878020

MMsINC code: MMs00204630

Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)COc2cccc(C)c2C)cc1
InChI:   InChI=1/C21H20N2O3S/c1-14-5-3-6-18(15(14)2)26-13-20(24)22-16-8-10-17(11-9-16)23-21(25)19-7-4-12-27-19/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.84274  SlogP: 4.63474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143769  Sterimol/B1: 2.41443  Sterimol/B2: 3.03451  Sterimol/B3: 3.47689
  Sterimol/B4: 6.72334  Sterimol/L: 22.4156 
 
 Surface and Volume Properties
  Accessible surface: 675.161  Positive charged surface: 365.561  Negative charged surface: 309.6  Volume: 360.375
  Hydrophobic surface: 586.712  Hydrophilic surface: 88.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.