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NCID-ZINC04771433

 MMsINC code: MMs02402623
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1624 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: 0.0805026  Sterimol/B1: 3.27469  Sterimol/B2: 3.59566  Sterimol/B3: 3.67418
  Sterimol/B4: 3.68811  Sterimol/L: 12.2403 
 
 Surface and Volume Properties
  Accessible surface: 372.726  Positive charged surface: 188.242  Negative charged surface: 184.484  Volume: 167.625
  Hydrophobic surface: 256.782  Hydrophilic surface: 115.944
 
 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.