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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(=O)[O-])=C(C1)COC(=O)C |
| InChI: | InChI=1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,13-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.9761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.423 g/mol | logS: -3.71202 | SlogP: -1.2511 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0797617 | Sterimol/B1: 2.66762 | Sterimol/B2: 4.1616 | Sterimol/B3: 5.06781 | |||
| Sterimol/B4: 7.28601 | Sterimol/L: 17.0503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.8 | Positive charged surface: 309.735 | Negative charged surface: 296.989 | Volume: 353.5 | |||
| Hydrophobic surface: 351.966 | Hydrophilic surface: 286.834 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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