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PUBCHEM-ZINC02905267

 MMsINC code: MMs02957051
Type: Neutral
Formula: C10H12O7S3
SMILES:   S(=O)(=O)(C1S(=O)(=O)CCC1S(O)(=O)=O)c1ccccc1
InChI:   InChI=1/C10H12O7S3/c11-18(12)7-6-9(20(15,16)17)10(18)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=-3.88869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.397 g/mol  logS: -1.88863  SlogP: -0.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102236  Sterimol/B1: 3.25098  Sterimol/B2: 4.40563  Sterimol/B3: 4.57673
  Sterimol/B4: 4.70365  Sterimol/L: 13.2331 
 
 Surface and Volume Properties
  Accessible surface: 462.971  Positive charged surface: 205.309  Negative charged surface: 257.661  Volume: 245.5
  Hydrophobic surface: 264.533  Hydrophilic surface: 198.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02957052
PUBCHEM-ZINC02905267