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| SMILES: | S(=O)(=O)([O-])CC(O)C[NH+]1CCN(CC1)C(=O)c1cc(ccc1)C(=O)[O-] |
| InChI: | InChI=1/C15H20N2O7S/c18-13(10-25(22,23)24)9-16-4-6-17(7-5-16)14(19)11-2-1-3-12(8-11)15(20)21/h1-3,8,13,18H,4-7,9-10H2,(H,20,21)(H,22,23,24)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.2517 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.39 g/mol | logS: -1.56674 | SlogP: -3.7031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0802373 | Sterimol/B1: 2.28595 | Sterimol/B2: 2.68172 | Sterimol/B3: 5.50529 | |||
| Sterimol/B4: 5.93231 | Sterimol/L: 18.6281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.661 | Positive charged surface: 309.038 | Negative charged surface: 271.623 | Volume: 312 | |||
| Hydrophobic surface: 312.257 | Hydrophilic surface: 268.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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