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ASINEX-ZINC00418110

 MMsINC code: MMs00132309
Type: Neutral
Formula: C15H11N3O5S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H11N3O5S/c19-13(16-9-3-4-10-12(6-9)22-8-21-10)7-24-15-18-17-14(23-15)11-2-1-5-20-11/h1-6H,7-8H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.335 g/mol  logS: -6.49403  SlogP: 2.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00700754  Sterimol/B1: 2.50305  Sterimol/B2: 2.76628  Sterimol/B3: 3.21786
  Sterimol/B4: 4.44046  Sterimol/L: 21.4269 
 
 Surface and Volume Properties
  Accessible surface: 574.543  Positive charged surface: 304.798  Negative charged surface: 269.745  Volume: 286
  Hydrophobic surface: 352.593  Hydrophilic surface: 221.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.