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ASINEX-ZINC02507827

 MMsINC code: MMs00274082
Type: Neutral
Formula: C13H10O6S2
SMILES:   S(O)(=O)(=O)c1cc2Cc3cc(S(O)(=O)=O)ccc3-c2cc1
InChI:   InChI=1/C13H10O6S2/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=46.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.349 g/mol  logS: -4.38228  SlogP: 0.61977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236523  Sterimol/B1: 2.73471  Sterimol/B2: 2.7764  Sterimol/B3: 3.07895
  Sterimol/B4: 5.11169  Sterimol/L: 15.9348 
 
 Surface and Volume Properties
  Accessible surface: 492.053  Positive charged surface: 200.507  Negative charged surface: 279.744  Volume: 247.25
  Hydrophobic surface: 251.272  Hydrophilic surface: 240.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00274083
ASINEX-ZINC02507827