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PUBCHEM-ZINC02032808

 MMsINC code: MMs02859583
Type: Neutral
Formula: C8H11NO5S2
SMILES:   S(=O)(=O)(N)C(S(Oc1ccccc1)(=O)=O)C
InChI:   InChI=1/C8H11NO5S2/c1-7(15(9,10)11)16(12,13)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,9,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=2.57567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.31 g/mol  logS: -2.06338  SlogP: 0.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15765  Sterimol/B1: 2.15478  Sterimol/B2: 3.84812  Sterimol/B3: 4.77594
  Sterimol/B4: 5.61371  Sterimol/L: 11.7817 
 
 Surface and Volume Properties
  Accessible surface: 408.85  Positive charged surface: 188.279  Negative charged surface: 220.571  Volume: 202.375
  Hydrophobic surface: 210.886  Hydrophilic surface: 197.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02859584
PUBCHEM-ZINC02032808