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ASINEX-ZINC03875553

 MMsINC code: MMs00290918
Type: Ionized
Formula: C14H6O8S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(ccc1)C(=O)c1c(C2=O)c(S(=O)(=O)[O-])ccc1
InChI:   InChI=1/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2

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Potential Energy
Epot(MMFF94)=89.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.326 g/mol  logS: -4.12818  SlogP: 0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329478  Sterimol/B1: 3.21807  Sterimol/B2: 3.56881  Sterimol/B3: 3.56988
  Sterimol/B4: 6.39521  Sterimol/L: 12.4388 
 
 Surface and Volume Properties
  Accessible surface: 473.324  Positive charged surface: 148.974  Negative charged surface: 324.35  Volume: 262.75
  Hydrophobic surface: 227.879  Hydrophilic surface: 245.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 6  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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Parent related molecule:


MMs00290917
ASINEX-ZINC03875553