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PUBCHEM-ZINC05167319

 MMsINC code: MMs03219555
Type: Neutral
Formula: C8H12ClNO3S
SMILES:   Cl\C=C\CSCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C8H12ClNO3S/c1-6(11)10-7(8(12)13)5-14-4-2-3-9/h2-3,7H,4-5H2,1H3,(H,10,11)(H,12,13)/b3-2+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=24.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.707 g/mol  logS: -1.79604  SlogP: 1.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701111  Sterimol/B1: 2.13586  Sterimol/B2: 2.79839  Sterimol/B3: 3.27167
  Sterimol/B4: 7.67191  Sterimol/L: 13.174 
 
 Surface and Volume Properties
  Accessible surface: 459.103  Positive charged surface: 231.793  Negative charged surface: 227.31  Volume: 205.125
  Hydrophobic surface: 283.561  Hydrophilic surface: 175.542
 
 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


MMs03219556
PUBCHEM-ZINC05167319