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ASINEX-ZINC00836480

 MMsINC code: MMs00186838
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C18H15N3O5S/c22-17-16(27-18(19-17)20-6-8-25-9-7-20)11-14-4-5-15(26-14)12-2-1-3-13(10-12)21(23)24/h1-5,10-11H,6-9H2/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.3079  SlogP: 3.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018682  Sterimol/B1: 2.99736  Sterimol/B2: 3.05035  Sterimol/B3: 5.23564
  Sterimol/B4: 7.50778  Sterimol/L: 16.4552 
 
 Surface and Volume Properties
  Accessible surface: 601.179  Positive charged surface: 336.35  Negative charged surface: 264.829  Volume: 332
  Hydrophobic surface: 409.9  Hydrophilic surface: 191.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.