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ASINEX-ZINC04713542

 MMsINC code: MMs00363030
Type: Ionized
Formula: C18H11N2O5S-
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C18H12N2O5S/c21-17-13-6-2-5-12-15(8-7-14(19-17)16(12)13)26(24,25)20-11-4-1-3-10(9-11)18(22)23/h1-9,20H,(H,19,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -5.47894  SlogP: 1.5698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327026  Sterimol/B1: 4.18764  Sterimol/B2: 5.42393  Sterimol/B3: 5.62589
  Sterimol/B4: 5.6548  Sterimol/L: 13.1721 
 
 Surface and Volume Properties
  Accessible surface: 544.475  Positive charged surface: 246.162  Negative charged surface: 291.646  Volume: 305
  Hydrophobic surface: 295.051  Hydrophilic surface: 249.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00363029
ASINEX-ZINC04713542