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PUBCHEM-ZINC05930454

 MMsINC code: MMs03449145
Type: Neutral
Formula: C11H16ClNOS
SMILES:   ClCC(SCc1c[nH+]c(C)c([O-])c1C)C
InChI:   InChI=1/C11H16ClNOS/c1-7(4-12)15-6-10-5-13-9(3)11(14)8(10)2/h5,7,14H,4,6H2,1-3H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.774 g/mol  logS: -2.53264  SlogP: 3.38824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0778915  Sterimol/B1: 2.228  Sterimol/B2: 2.53818  Sterimol/B3: 4.66024
  Sterimol/B4: 6.12218  Sterimol/L: 13.7634 
 
 Surface and Volume Properties
  Accessible surface: 462.16  Positive charged surface: 274.367  Negative charged surface: 187.793  Volume: 231.5
  Hydrophobic surface: 283.996  Hydrophilic surface: 178.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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.