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PUBCHEM-ZINC02035191

 MMsINC code: MMs02860933
Type: Neutral
Formula: C5H11ClOS
SMILES:   ClCC(O)CSCC
InChI:   InChI=1/C5H11ClOS/c1-2-8-4-5(7)3-6/h5,7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.661 g/mol  logS: -1.47237  SlogP: 1.3392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.076602  Sterimol/B1: 2.82395  Sterimol/B2: 2.97179  Sterimol/B3: 3.18637
  Sterimol/B4: 3.23267  Sterimol/L: 12.4988 
 
 Surface and Volume Properties
  Accessible surface: 350.266  Positive charged surface: 210.645  Negative charged surface: 139.621  Volume: 144.75
  Hydrophobic surface: 187.757  Hydrophilic surface: 162.509
 
 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.