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ASINEX-ZINC02625456

 MMsINC code: MMs00275860
Type: Neutral
Formula: C11H7N3O3S
SMILES:   S(CC#N)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C11H7N3O3S/c12-3-4-18-11-14-13-10(17-11)7-1-2-8-9(5-7)16-6-15-8/h1-2,5H,4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.261 g/mol  logS: -5.30752  SlogP: 2.08098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864824  Sterimol/B1: 2.33496  Sterimol/B2: 2.68516  Sterimol/B3: 2.77434
  Sterimol/B4: 4.87673  Sterimol/L: 17.4931 
 
 Surface and Volume Properties
  Accessible surface: 456.963  Positive charged surface: 243.605  Negative charged surface: 213.358  Volume: 216.625
  Hydrophobic surface: 207.741  Hydrophilic surface: 249.222
 
 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.