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| SMILES: | S(SCC(NC(OC(C)(C)C)=O)C(=O)[O-])CC(NC(OC(C)(C)C)=O)C(=O)[O-] |
| InChI: | InChI=1/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/p-2/t9-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.6344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.522 g/mol | logS: -4.66084 | SlogP: -0.3458 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0807259 | Sterimol/B1: 2.87401 | Sterimol/B2: 3.06674 | Sterimol/B3: 4.31686 | |||
| Sterimol/B4: 9.36951 | Sterimol/L: 15.0584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.802 | Positive charged surface: 416.079 | Negative charged surface: 278.723 | Volume: 389.5 | |||
| Hydrophobic surface: 340.634 | Hydrophilic surface: 354.168 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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