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| SMILES: | S1C2N(C(=O)C2NC(=O)C(OC=O)c2ccccc2)C(C(=O)[O-])=C(C1)CSc1nnn n1C |
| InChI: | InChI=1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/p-1/t12-,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.6343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.513 g/mol | logS: -5.17165 | SlogP: -0.9249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0967987 | Sterimol/B1: 2.47187 | Sterimol/B2: 4.63078 | Sterimol/B3: 6.19182 | |||
| Sterimol/B4: 7.7539 | Sterimol/L: 19.7553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.342 | Positive charged surface: 300.376 | Negative charged surface: 346.868 | Volume: 405.25 | |||
| Hydrophobic surface: 355.795 | Hydrophilic surface: 352.547 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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