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PUBCHEM-ZINC02035187

 MMsINC code: MMs02860926
Type: Neutral
Formula: C6H13ClOS
SMILES:   ClCC(O)CSCCC
InChI:   InChI=1/C6H13ClOS/c1-2-3-9-5-6(8)4-7/h6,8H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.688 g/mol  logS: -1.67414  SlogP: 1.7293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599807  Sterimol/B1: 2.56927  Sterimol/B2: 2.79276  Sterimol/B3: 3.11715
  Sterimol/B4: 3.64408  Sterimol/L: 13.803 
 
 Surface and Volume Properties
  Accessible surface: 379.39  Positive charged surface: 235.501  Negative charged surface: 143.889  Volume: 161.875
  Hydrophobic surface: 217.243  Hydrophilic surface: 162.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.