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IBS-ZINC05072363

 MMsINC code: MMs01921392
Type: Ionized
Formula: C13H12N3O3S-
SMILES:   S(\C(=C\c1ccccc1OC)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C13H13N3O3S/c1-8-14-13(16-15-8)20-11(12(17)18)7-9-5-3-4-6-10(9)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16)/p-1/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -4.24475  SlogP: 1.00482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132121  Sterimol/B1: 2.84922  Sterimol/B2: 3.15715  Sterimol/B3: 4.10215
  Sterimol/B4: 7.86345  Sterimol/L: 12.9671 
 
 Surface and Volume Properties
  Accessible surface: 473.156  Positive charged surface: 254.764  Negative charged surface: 218.392  Volume: 256
  Hydrophobic surface: 333.379  Hydrophilic surface: 139.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01921391
IBS-ZINC05072363