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NCID-ZINC01732290

MMsINC code: MMs02355065

Type: Neutral
Formula: C9H12O7S2
SMILES:   S(O)(=O)(=O)C(CC(S(O)(=O)=O)O)c1ccccc1
InChI:   InChI=1/C9H12O7S2/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=54.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.32 g/mol  logS: -1.2795  SlogP: -0.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173031  Sterimol/B1: 2.99483  Sterimol/B2: 3.12298  Sterimol/B3: 4.51146
  Sterimol/B4: 5.43626  Sterimol/L: 13.4865 
 
 Surface and Volume Properties
  Accessible surface: 450.824  Positive charged surface: 207.263  Negative charged surface: 243.561  Volume: 220
  Hydrophobic surface: 197.146  Hydrophilic surface: 253.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02355066
NCID-ZINC01732290