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PUBCHEM-ZINC01846080

 MMsINC code: MMs02824010
Type: Ionized
Formula: C10H10NO4S2-
SMILES:   s1cccc1C(SC(C(=O)NCC(=O)[O-])C)=O
InChI:   InChI=1/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -3.30037  SlogP: -0.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753895  Sterimol/B1: 2.17532  Sterimol/B2: 3.48674  Sterimol/B3: 3.65775
  Sterimol/B4: 6.45623  Sterimol/L: 15.6206 
 
 Surface and Volume Properties
  Accessible surface: 482.444  Positive charged surface: 213.304  Negative charged surface: 269.139  Volume: 228.375
  Hydrophobic surface: 274.509  Hydrophilic surface: 207.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02824009
PUBCHEM-ZINC01846080