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ASINEX-ZINC04998004

 MMsINC code: MMs00427290
Type: Ionized
Formula: C11H9N2O4S-
SMILES:   s1ccc(C)c1\C=C/1\NC(=O)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C11H10N2O4S/c1-6-2-3-18-8(6)4-7-10(16)13(5-9(14)15)11(17)12-7/h2-4H,5H2,1H3,(H,12,17)(H,14,15)/p-1/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.59719  SlogP: -0.30088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121208  Sterimol/B1: 2.14737  Sterimol/B2: 2.86689  Sterimol/B3: 4.53557
  Sterimol/B4: 5.65041  Sterimol/L: 13.0026 
 
 Surface and Volume Properties
  Accessible surface: 439.13  Positive charged surface: 210.2  Negative charged surface: 228.93  Volume: 221
  Hydrophobic surface: 258.271  Hydrophilic surface: 180.859
 
 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:


MMs00427289
ASINEX-ZINC04998004