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PUBCHEM-ZINC05131730

 MMsINC code: MMs03206600
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)=44.0478 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: 0.0805064  Sterimol/B1: 2.99186  Sterimol/B2: 3.01023  Sterimol/B3: 3.21257
  Sterimol/B4: 4.0807  Sterimol/L: 12.5386 
 
 Surface and Volume Properties
  Accessible surface: 382.236  Positive charged surface: 152.739  Negative charged surface: 229.496  Volume: 165.375
  Hydrophobic surface: 60.3747  Hydrophilic surface: 321.8613
 
 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.