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ALFAAESAR-ZINC05225973

 MMsINC code: MMs00025529
Type: Neutral
Formula: C7H7ClOS
SMILES:   ClCCC(=O)c1sccc1
InChI:   InChI=1/C7H7ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.651 g/mol  logS: -2.14366  SlogP: 2.5597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276943  Sterimol/B1: 2.37334  Sterimol/B2: 2.37682  Sterimol/B3: 3.21962
  Sterimol/B4: 4.03561  Sterimol/L: 11.8739 
 
 Surface and Volume Properties
  Accessible surface: 344.324  Positive charged surface: 140.457  Negative charged surface: 203.867  Volume: 151
  Hydrophobic surface: 240.48  Hydrophilic surface: 103.844
 
 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.