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ACROSORGANICS-ZINC01677372

 MMsINC code: MMs00010657
Type: Neutral
Formula: C8H9ClS
SMILES:   ClCCSc1ccccc1
InChI:   InChI=1/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.679 g/mol  logS: -3.17156  SlogP: 3.0175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225131  Sterimol/B1: 2.37395  Sterimol/B2: 2.37656  Sterimol/B3: 3.37341
  Sterimol/B4: 4.50066  Sterimol/L: 12.2895 
 
 Surface and Volume Properties
  Accessible surface: 362.935  Positive charged surface: 167.714  Negative charged surface: 195.222  Volume: 164
  Hydrophobic surface: 257.398  Hydrophilic surface: 105.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.