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PUBCHEM-ZINC05167349

 MMsINC code: MMs03219580
Type: Ionized
Formula: C8H13ClNO4S-
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)/p-1/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=34.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.714 g/mol  logS: -1.58138  SlogP: -1.4261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08986  Sterimol/B1: 2.49267  Sterimol/B2: 2.74411  Sterimol/B3: 3.76755
  Sterimol/B4: 7.53561  Sterimol/L: 13.8504 
 
 Surface and Volume Properties
  Accessible surface: 464.56  Positive charged surface: 241.746  Negative charged surface: 222.814  Volume: 212.75
  Hydrophobic surface: 211.29  Hydrophilic surface: 253.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03219579
PUBCHEM-ZINC05167349