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PUBCHEM-ZINC03610272

 MMsINC code: MMs03021715
Type: Ionized
Formula: C12H13NO4S2-2
SMILES:   S(SC(C(N)C(=O)[O-])(C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C12H15NO4S2/c1-12(2,9(13)11(16)17)19-18-8-6-4-3-5-7(8)10(14)15/h3-6,9H,13H2,1-2H3,(H,14,15)(H,16,17)/p-2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=72.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.371 g/mol  logS: -4.342  SlogP: -0.3538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923119  Sterimol/B1: 2.63766  Sterimol/B2: 3.38037  Sterimol/B3: 3.96977
  Sterimol/B4: 6.59272  Sterimol/L: 13.4042 
 
 Surface and Volume Properties
  Accessible surface: 479.85  Positive charged surface: 211.508  Negative charged surface: 268.342  Volume: 260
  Hydrophobic surface: 232.104  Hydrophilic surface: 247.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03021714
PUBCHEM-ZINC03610272