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PUBCHEM-ZINC05131725

 MMsINC code: MMs03206596
Type: Neutral
Formula: C5H7ClF3NO2S
SMILES:   ClC(F)C(SCC(N)C(O)=O)(F)F
InChI:   InChI=1/C5H7ClF3NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=44.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.629 g/mol  logS: -1.99862  SlogP: 2.0985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746909  Sterimol/B1: 2.97204  Sterimol/B2: 2.98026  Sterimol/B3: 3.12266
  Sterimol/B4: 4.09111  Sterimol/L: 12.5569 
 
 Surface and Volume Properties
  Accessible surface: 382.403  Positive charged surface: 153.309  Negative charged surface: 229.093  Volume: 166
  Hydrophobic surface: 60.1083  Hydrophilic surface: 322.2947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.