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CHEMSTAR-ZINC00176157

 MMsINC code: MMs01073355
Type: Neutral
Formula: C9H4Cl2O2S
SMILES:   Clc1c2c(sc1C(O)=O)cc(Cl)cc2
InChI:   InChI=1/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.101 g/mol  logS: -4.47621  SlogP: 3.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08442e-07  Sterimol/B1: 2.1832  Sterimol/B2: 2.1868  Sterimol/B3: 3.76966
  Sterimol/B4: 4.77205  Sterimol/L: 12.9543 
 
 Surface and Volume Properties
  Accessible surface: 385.093  Positive charged surface: 120.349  Negative charged surface: 259.208  Volume: 187
  Hydrophobic surface: 293.477  Hydrophilic surface: 91.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01073356
CHEMSTAR-ZINC00176157