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PUBCHEM-ZINC06019756

 MMsINC code: MMs03494987
Type: Neutral
Formula: C4H9ClOS
SMILES:   ClCC(O)CSC
InChI:   InChI=1/C4H9ClOS/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.634 g/mol  logS: -1.14516  SlogP: 0.9491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103511  Sterimol/B1: 2.77597  Sterimol/B2: 3.02204  Sterimol/B3: 3.06074
  Sterimol/B4: 3.44381  Sterimol/L: 11.298 
 
 Surface and Volume Properties
  Accessible surface: 317.24  Positive charged surface: 168.611  Negative charged surface: 148.628  Volume: 127.125
  Hydrophobic surface: 171.063  Hydrophilic surface: 146.177
 
 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.