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ASINEX-ZINC00622513

 MMsINC code: MMs00141869
Type: Neutral
Formula: C19H16N4O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C2Oc3c(OC2)cccc3)cc1
InChI:   InChI=1/C19H16N4O5S/c24-18(17-12-27-15-4-1-2-5-16(15)28-17)22-13-6-8-14(9-7-13)29(25,26)23-19-20-10-3-11-21-19/h1-11,17H,12H2,(H,22,24)(H,20,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.426 g/mol  logS: -4.79735  SlogP: 2.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314439  Sterimol/B1: 2.83988  Sterimol/B2: 3.80342  Sterimol/B3: 4.36864
  Sterimol/B4: 5.95788  Sterimol/L: 20.0044 
 
 Surface and Volume Properties
  Accessible surface: 650.39  Positive charged surface: 390.839  Negative charged surface: 259.551  Volume: 348.125
  Hydrophobic surface: 478.467  Hydrophilic surface: 171.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.