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ASINEX-ZINC00227469

 MMsINC code: MMs00094604
Type: Ionized
Formula: C13H9ClNO3S-
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(cc1C(=O)[O-])C
InChI:   InChI=1/C13H10ClNO3S/c1-7-5-10(13(17)18)12(19-7)15-11(16)8-3-2-4-9(14)6-8/h2-6H,1H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.738 g/mol  logS: -4.59741  SlogP: 2.32572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174921  Sterimol/B1: 2.70995  Sterimol/B2: 2.75237  Sterimol/B3: 2.75685
  Sterimol/B4: 6.48455  Sterimol/L: 14.9927 
 
 Surface and Volume Properties
  Accessible surface: 487  Positive charged surface: 199.173  Negative charged surface: 287.827  Volume: 245.5
  Hydrophobic surface: 370.797  Hydrophilic surface: 116.203
 
 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:


MMs00094603
ASINEX-ZINC00227469