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IBS-ZINC05070487

 MMsINC code: MMs01921110
Type: Ionized
Formula: C13H12N3O3S-
SMILES:   S(\C(=C\c1cc(OC)ccc1)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C13H13N3O3S/c1-8-14-13(16-15-8)20-11(12(17)18)7-9-4-3-5-10(6-9)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)=39.2341 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: 0.038459  Sterimol/B1: 2.31272  Sterimol/B2: 3.01831  Sterimol/B3: 3.70428
  Sterimol/B4: 8.70787  Sterimol/L: 15.225 
 
 Surface and Volume Properties
  Accessible surface: 504.337  Positive charged surface: 284.15  Negative charged surface: 220.187  Volume: 256.875
  Hydrophobic surface: 355.315  Hydrophilic surface: 149.022
 
 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:


MMs01921109
IBS-ZINC05070487