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ASINEX-ZINC00174199

 MMsINC code: MMs00084316
Type: Ionized
Formula: C12H9N2O3S-
SMILES:   S(CC(=O)[O-])C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -4.03743  SlogP: -0.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554687  Sterimol/B1: 2.79835  Sterimol/B2: 2.84951  Sterimol/B3: 3.26372
  Sterimol/B4: 7.57261  Sterimol/L: 13.2747 
 
 Surface and Volume Properties
  Accessible surface: 462.165  Positive charged surface: 213.561  Negative charged surface: 248.604  Volume: 226.25
  Hydrophobic surface: 243.202  Hydrophilic surface: 218.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00084315
ASINEX-ZINC00174199