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PUBCHEM-ZINC05997358

 MMsINC code: MMs03481359
Type: Neutral
Formula: C6H12ClNO2S
SMILES:   ClCCSCC(N)C(OC)=O
InChI:   InChI=1/C6H12ClNO2S/c1-10-6(9)5(8)4-11-3-2-7/h5H,2-4,8H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.686 g/mol  logS: -1.44723  SlogP: 0.4587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537137  Sterimol/B1: 2.3325  Sterimol/B2: 2.8258  Sterimol/B3: 2.97664
  Sterimol/B4: 5.41596  Sterimol/L: 13.9509 
 
 Surface and Volume Properties
  Accessible surface: 407.825  Positive charged surface: 268.266  Negative charged surface: 139.559  Volume: 174.875
  Hydrophobic surface: 218.463  Hydrophilic surface: 189.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.