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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C(\O)/C |
| InChI: | InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,15H,1-3H3,(H,13,16)(H,18,19)/b5-4+/t7-,8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.335 g/mol | logS: -1.8375 | SlogP: 0.0799 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.082071 | Sterimol/B1: 2.85683 | Sterimol/B2: 3.1527 | Sterimol/B3: 4.30809 | |||
| Sterimol/B4: 5.18715 | Sterimol/L: 15.1084 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.625 | Positive charged surface: 257.533 | Negative charged surface: 220.146 | Volume: 258.125 | |||
| Hydrophobic surface: 226.393 | Hydrophilic surface: 276.232 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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