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APOLLO-ZINC00154234

 MMsINC code: MMs00044360
Type: Ionized
Formula: C13H11N2O4S-
SMILES:   S(c1ccccc1C(=O)[O-])c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -4.68787  SlogP: 1.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143571  Sterimol/B1: 2.53387  Sterimol/B2: 3.28479  Sterimol/B3: 4.97521
  Sterimol/B4: 7.21768  Sterimol/L: 14.2829 
 
 Surface and Volume Properties
  Accessible surface: 483.15  Positive charged surface: 293.05  Negative charged surface: 190.1  Volume: 255.375
  Hydrophobic surface: 333.539  Hydrophilic surface: 149.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00044359
APOLLO-ZINC00154234