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ALFAAESAR-ZINC00162019

 MMsINC code: MMs00020473
Type: Ionized
Formula: C10H6ClO2S-
SMILES:   Clc1cc2c(scc2CC(=O)[O-])cc1
InChI:   InChI=1/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.675 g/mol  logS: -3.91092  SlogP: 1.84707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064974  Sterimol/B1: 2.88255  Sterimol/B2: 3.18872  Sterimol/B3: 4.71907
  Sterimol/B4: 5.07419  Sterimol/L: 10.9273 
 
 Surface and Volume Properties
  Accessible surface: 381.19  Positive charged surface: 126.922  Negative charged surface: 249.425  Volume: 186.375
  Hydrophobic surface: 299.743  Hydrophilic surface: 81.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00020472
ALFAAESAR-ZINC00162019