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ASINEX-ZINC04943928

 MMsINC code: MMs00408490
Type: Neutral
Formula: C19H16N4O3S
SMILES:   S(=O)(=O)(N(Cc1onc(n1)-c1ncccc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H16N4O3S/c1-23(13-18-21-19(22-26-18)17-8-4-5-11-20-17)27(24,25)16-10-9-14-6-2-3-7-15(14)12-16/h2-12H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -5.45373  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413502  Sterimol/B1: 2.06216  Sterimol/B2: 3.7168  Sterimol/B3: 3.96946
  Sterimol/B4: 7.26819  Sterimol/L: 19.7758 
 
 Surface and Volume Properties
  Accessible surface: 616.92  Positive charged surface: 344.305  Negative charged surface: 261.659  Volume: 336.625
  Hydrophobic surface: 496.778  Hydrophilic surface: 120.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.