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PUBCHEM-ZINC05131714

 MMsINC code: MMs03206586
Type: Neutral
Formula: C5H8ClNO2S
SMILES:   Cl\C=C\SCC(N)C(O)=O
InChI:   InChI=1/C5H8ClNO2S/c6-1-2-10-3-4(7)5(8)9/h1-2,4H,3,7H2,(H,8,9)/b2-1+/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.643 g/mol  logS: -1.07422  SlogP: 0.9504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064201  Sterimol/B1: 2.75755  Sterimol/B2: 2.99452  Sterimol/B3: 3.03482
  Sterimol/B4: 4.05671  Sterimol/L: 12.3648 
 
 Surface and Volume Properties
  Accessible surface: 365.276  Positive charged surface: 167.472  Negative charged surface: 197.804  Volume: 151.625
  Hydrophobic surface: 188.708  Hydrophilic surface: 176.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.