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| SMILES: | S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])c2c3c1ccc1c3c(cc2)c(S(=O)( =O)[O-])cc1S(=O)(=O)[O-] |
| InChI: | InChI=1/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4 |
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Potential Energy Epot(MMFF94)=124.743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.476 g/mol | logS: -6.95638 | SlogP: 0.2004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0320632 | Sterimol/B1: 2.77692 | Sterimol/B2: 3.05057 | Sterimol/B3: 3.05081 | |||
| Sterimol/B4: 7.61206 | Sterimol/L: 14.1098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.649 | Positive charged surface: 68.0382 | Negative charged surface: 479.403 | Volume: 339.625 | |||
| Hydrophobic surface: 160.797 | Hydrophilic surface: 417.852 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 12 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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