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NCID-ZINC01705425

 MMsINC code: MMs02333977
Type: Neutral
Formula: C4H7Cl3OS
SMILES:   ClC(Cl)(Cl)C(SCC)O
InChI:   InChI=1/C4H7Cl3OS/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.524 g/mol  logS: -2.99558  SlogP: 2.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128784  Sterimol/B1: 3.1944  Sterimol/B2: 3.61428  Sterimol/B3: 3.69515
  Sterimol/B4: 4.04843  Sterimol/L: 11.2224 
 
 Surface and Volume Properties
  Accessible surface: 355.469  Positive charged surface: 130.702  Negative charged surface: 224.767  Volume: 157.25
  Hydrophobic surface: 111.844  Hydrophilic surface: 243.625
 
 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.