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PUBCHEM-ZINC06116581

 MMsINC code: MMs03545556
Type: Neutral
Formula: C8H9ClOS
SMILES:   ClCCS(=O)c1ccccc1
InChI:   InChI=1/C8H9ClOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,6-7H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.678 g/mol  logS: -2.44033  SlogP: 2.033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804582  Sterimol/B1: 3.27437  Sterimol/B2: 3.59595  Sterimol/B3: 3.67488
  Sterimol/B4: 3.68607  Sterimol/L: 12.2403 
 
 Surface and Volume Properties
  Accessible surface: 373.673  Positive charged surface: 188.034  Negative charged surface: 185.64  Volume: 167.25
  Hydrophobic surface: 257.216  Hydrophilic surface: 116.457
 
 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.