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ENAMINE-ZINC03243828

MMsINC code: MMs01326431

Type: Ionized
Formula: C13H7Cl2O2S-
SMILES:   Clc1c(cccc1Cl)\C=C(\C(=O)[O-])/c1sccc1
InChI:   InChI=1/C13H8Cl2O2S/c14-10-4-1-3-8(12(10)15)7-9(13(16)17)11-5-2-6-18-11/h1-7H,(H,16,17)/p-1/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.169 g/mol  logS: -5.17329  SlogP: 3.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244727  Sterimol/B1: 2.32462  Sterimol/B2: 3.7569  Sterimol/B3: 5.55084
  Sterimol/B4: 6.21977  Sterimol/L: 11.9372 
 
 Surface and Volume Properties
  Accessible surface: 461.87  Positive charged surface: 163.614  Negative charged surface: 298.256  Volume: 245.875
  Hydrophobic surface: 376.685  Hydrophilic surface: 85.185
 
 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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MMs01326430
ENAMINE-ZINC03243828