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NCID-ZINC01714121

 MMsINC code: MMs02340453
Type: Neutral
Formula: C12H8Cl2O2S2
SMILES:   Clc1ccccc1S(Sc1ccccc1Cl)(=O)=O
InChI:   InChI=1/C12H8Cl2O2S2/c13-9-5-1-3-7-11(9)17-18(15,16)12-8-4-2-6-10(12)14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.232 g/mol  logS: -5.92181  SlogP: 4.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859183  Sterimol/B1: 2.50835  Sterimol/B2: 3.95952  Sterimol/B3: 4.41119
  Sterimol/B4: 6.31634  Sterimol/L: 14.8092 
 
 Surface and Volume Properties
  Accessible surface: 473.251  Positive charged surface: 162.232  Negative charged surface: 311.019  Volume: 249.875
  Hydrophobic surface: 410.383  Hydrophilic surface: 62.868
 
 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.