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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-] |
| InChI: | InChI=1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/p-3/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.4353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.394 g/mol | logS: -2.84951 | SlogP: -4.032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114443 | Sterimol/B1: 2.28052 | Sterimol/B2: 4.39536 | Sterimol/B3: 5.26981 | |||
| Sterimol/B4: 6.72528 | Sterimol/L: 16.361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.178 | Positive charged surface: 298.413 | Negative charged surface: 333.764 | Volume: 349.125 | |||
| Hydrophobic surface: 291.22 | Hydrophilic surface: 340.958 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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