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PUBCHEM-ZINC06843728

 MMsINC code: MMs03871654
Type: Ionized
Formula: C8H14NO4S-
SMILES:   S(CCC(NC(OCC)=O)C(=O)[O-])C
InChI:   InChI=1/C8H15NO4S/c1-3-13-8(12)9-6(7(10)11)4-5-14-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=5.61457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: -1.61708  SlogP: -0.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762265  Sterimol/B1: 2.60745  Sterimol/B2: 3.57321  Sterimol/B3: 3.98495
  Sterimol/B4: 6.64707  Sterimol/L: 12.3247 
 
 Surface and Volume Properties
  Accessible surface: 448.431  Positive charged surface: 266.86  Negative charged surface: 181.571  Volume: 200.25
  Hydrophobic surface: 251.427  Hydrophilic surface: 197.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03871653
PUBCHEM-ZINC06843728