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PUBCHEM-ZINC02032808

 MMsINC code: MMs02859584
Type: Ionized
Formula: C8H10NO5S2-
SMILES:   S(=O)([O-])(=[NH])C(S(Oc1ccccc1)(=O)=O)C
InChI:   InChI=1/C8H10NO5S2/c1-7(15(9,10)11)16(12,13)14-8-5-3-2-4-6-8/h2-7H,1H3,(H-,9,10,11)/q-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.302 g/mol  logS: -2.08777  SlogP: 0.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186522  Sterimol/B1: 2.11758  Sterimol/B2: 3.84302  Sterimol/B3: 4.23855
  Sterimol/B4: 5.54859  Sterimol/L: 11.9661 
 
 Surface and Volume Properties
  Accessible surface: 414.447  Positive charged surface: 174.378  Negative charged surface: 240.069  Volume: 205.375
  Hydrophobic surface: 250.098  Hydrophilic surface: 164.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02859583
PUBCHEM-ZINC02032808