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| SMILES: | S(C1C(C)C([NH2+]C1C(=O)[O-])C(C(O)C)C(=O)[O-])C1CC(NC1)C(=O) N(C)C |
| InChI: | InChI=1/C17H29N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-14,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/p-1/t7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.6663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.492 g/mol | logS: -1.45521 | SlogP: -4.646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0856109 | Sterimol/B1: 2.16679 | Sterimol/B2: 5.03461 | Sterimol/B3: 6.04559 | |||
| Sterimol/B4: 6.85595 | Sterimol/L: 17.4226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.622 | Positive charged surface: 412.875 | Negative charged surface: 209.747 | Volume: 364.25 | |||
| Hydrophobic surface: 326.92 | Hydrophilic surface: 295.702 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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