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NCID-ZINC01615458

 MMsINC code: MMs02265115
Type: Neutral
Formula: C8H4Cl2O2S
SMILES:   ClC=1c2c(S(=O)(=O)C=1Cl)cccc2
InChI:   InChI=1/C8H4Cl2O2S/c9-7-5-3-1-2-4-6(5)13(11,12)8(7)10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.09 g/mol  logS: -3.87141  SlogP: 2.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407553  Sterimol/B1: 3.06479  Sterimol/B2: 3.06837  Sterimol/B3: 4.09342
  Sterimol/B4: 4.70554  Sterimol/L: 11.0918 
 
 Surface and Volume Properties
  Accessible surface: 367.554  Positive charged surface: 98.7141  Negative charged surface: 268.84  Volume: 172.875
  Hydrophobic surface: 292.981  Hydrophilic surface: 74.573
 
 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.