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PUBCHEM-ZINC02173369

 MMsINC code: MMs02881067
Type: Neutral
Formula: C8H6Cl2O2S
SMILES:   Clc1c(Cl)c(sc1C(=O)C)C(=O)C
InChI:   InChI=1/C8H6Cl2O2S/c1-3(11)7-5(9)6(10)8(13-7)4(2)12/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.106 g/mol  logS: -3.43759  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023042  Sterimol/B1: 2.17062  Sterimol/B2: 2.37564  Sterimol/B3: 2.51216
  Sterimol/B4: 6.43826  Sterimol/L: 10.9329 
 
 Surface and Volume Properties
  Accessible surface: 384.955  Positive charged surface: 141.22  Negative charged surface: 243.735  Volume: 185.875
  Hydrophobic surface: 316.082  Hydrophilic surface: 68.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.