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 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 296.32 g/mol | logS: -1.2795 | SlogP: -0.8241 | Reactive groups: 0 |
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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 | | | |
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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 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 2 | | | |
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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
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