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ASINEX-ZINC00217934

 MMsINC code: MMs00093720
Type: Ionized
Formula: C16H15N2O5S-
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C16H16N2O5S/c1-22-12-6-5-10(8-13(12)23-2)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -3.78644  SlogP: 1.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046409  Sterimol/B1: 3.62499  Sterimol/B2: 3.84387  Sterimol/B3: 5.50452
  Sterimol/B4: 5.71242  Sterimol/L: 16.3785 
 
 Surface and Volume Properties
  Accessible surface: 569.144  Positive charged surface: 353.943  Negative charged surface: 215.201  Volume: 306.5
  Hydrophobic surface: 397.512  Hydrophilic surface: 171.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00093719
ASINEX-ZINC00217934