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ASINEX-ZINC00855443

 MMsINC code: MMs00194798
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CC=C
InChI:   InChI=1/C19H15N3O4S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)24)18-20-13-8-4-6-10-15(13)27(25,26)21-18/h2-10,23H,1,11H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -4.78175  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973172  Sterimol/B1: 2.15939  Sterimol/B2: 2.50828  Sterimol/B3: 6.0807
  Sterimol/B4: 9.10843  Sterimol/L: 16.2024 
 
 Surface and Volume Properties
  Accessible surface: 587.768  Positive charged surface: 306.409  Negative charged surface: 281.36  Volume: 329.5
  Hydrophobic surface: 389.901  Hydrophilic surface: 197.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.