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PEAKDALE-ZINC01496392

 MMsINC code: MMs02609999
Type: Ionized
Formula: C13H11N2O4S-
SMILES:   S(c1ccccc1C(=O)[O-])c1nc(OC)nc(OC)c1
InChI:   InChI=1/C13H12N2O4S/c1-18-10-7-11(15-13(14-10)19-2)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)=20.4573 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: 0.113849  Sterimol/B1: 2.87481  Sterimol/B2: 2.88215  Sterimol/B3: 5.1028
  Sterimol/B4: 6.99787  Sterimol/L: 12.6156 
 
 Surface and Volume Properties
  Accessible surface: 496.556  Positive charged surface: 292.91  Negative charged surface: 203.647  Volume: 253.875
  Hydrophobic surface: 333.719  Hydrophilic surface: 162.837
 
 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:


MMs02609998
PEAKDALE-ZINC01496392