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ASINEX-ZINC00894500

 MMsINC code: MMs00210881
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CCC
InChI:   InChI=1/C19H17N3O4S/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/h3-10,23H,2,11H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.8145  SlogP: 2.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885352  Sterimol/B1: 2.29243  Sterimol/B2: 3.05271  Sterimol/B3: 5.61898
  Sterimol/B4: 9.1523  Sterimol/L: 15.9952 
 
 Surface and Volume Properties
  Accessible surface: 594.596  Positive charged surface: 331.504  Negative charged surface: 263.093  Volume: 332.5
  Hydrophobic surface: 424.881  Hydrophilic surface: 169.715
 
 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.