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ASINEX-ZINC00172994

 MMsINC code: MMs00084193
Type: Ionized
Formula: C16H14NO3S-
SMILES:   s1c2c(CCC2)c(C(=O)[O-])c1NC(=O)c1ccccc1C
InChI:   InChI=1/C16H15NO3S/c1-9-5-2-3-6-10(9)14(18)17-15-13(16(19)20)11-7-4-8-12(11)21-15/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.59724  SlogP: 2.16096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413881  Sterimol/B1: 2.18667  Sterimol/B2: 2.31472  Sterimol/B3: 3.9214
  Sterimol/B4: 7.02951  Sterimol/L: 15.6494 
 
 Surface and Volume Properties
  Accessible surface: 513.783  Positive charged surface: 300.751  Negative charged surface: 213.032  Volume: 273.125
  Hydrophobic surface: 411.076  Hydrophilic surface: 102.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00084192
ASINEX-ZINC00172994