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ENAMINE-ZINC04206288

 MMsINC code: MMs01534108
Type: Neutral
Formula: C8H9ClOS
SMILES:   ClCC(=O)c1sc(cc1)CC
InChI:   InChI=1/C8H9ClOS/c1-2-6-3-4-8(11-6)7(10)5-9/h3-4H,2,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.678 g/mol  logS: -2.7769  SlogP: 2.73197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620664  Sterimol/B1: 2.15446  Sterimol/B2: 2.47312  Sterimol/B3: 3.47755
  Sterimol/B4: 4.74227  Sterimol/L: 12.9213 
 
 Surface and Volume Properties
  Accessible surface: 371.217  Positive charged surface: 183.034  Negative charged surface: 188.183  Volume: 168
  Hydrophobic surface: 241.752  Hydrophilic surface: 129.465
 
 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.