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PUBCHEM-ZINC05167350

 MMsINC code: MMs03219581
Type: Neutral
Formula: C8H14ClNO4S
SMILES:   ClCC(O)CSCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C8H14ClNO4S/c1-5(11)10-7(8(13)14)4-15-3-6(12)2-9/h6-7,12H,2-4H2,1H3,(H,10,11)(H,13,14)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.4696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.722 g/mol  logS: -1.32093  SlogP: -0.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553806  Sterimol/B1: 2.11589  Sterimol/B2: 2.59587  Sterimol/B3: 3.27447
  Sterimol/B4: 7.65945  Sterimol/L: 14.0084 
 
 Surface and Volume Properties
  Accessible surface: 473.899  Positive charged surface: 268.729  Negative charged surface: 205.17  Volume: 217.875
  Hydrophobic surface: 210.292  Hydrophilic surface: 263.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03219582
PUBCHEM-ZINC05167350