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APOLLO-ZINC00161225

 MMsINC code: MMs00046113
Type: Neutral
Formula: C7H7ClOS
SMILES:   Clc1ccccc1S(=O)C
InChI:   InChI=1/C7H7ClOS/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.651 g/mol  logS: -2.40934  SlogP: 2.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106036  Sterimol/B1: 2.06856  Sterimol/B2: 3.35837  Sterimol/B3: 3.93315
  Sterimol/B4: 4.93181  Sterimol/L: 10.2903 
 
 Surface and Volume Properties
  Accessible surface: 327.038  Positive charged surface: 163.275  Negative charged surface: 163.762  Volume: 151
  Hydrophobic surface: 280.695  Hydrophilic surface: 46.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.