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ASINEX-ZINC02479148

 MMsINC code: MMs00272674
Type: Neutral
Formula: C18H14N2O4S
SMILES:   S(CC#CCOC(=O)c1occc1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H14N2O4S/c1-13-6-8-14(9-7-13)16-19-20-18(24-16)25-12-3-2-10-23-17(21)15-5-4-11-22-15/h4-9,11H,10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -8.30485  SlogP: 3.59053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00261285  Sterimol/B1: 2.37688  Sterimol/B2: 2.51217  Sterimol/B3: 3.92652
  Sterimol/B4: 4.53572  Sterimol/L: 24.1423 
 
 Surface and Volume Properties
  Accessible surface: 659.664  Positive charged surface: 322.732  Negative charged surface: 336.932  Volume: 324.625
  Hydrophobic surface: 439.229  Hydrophilic surface: 220.435
 
 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.