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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N=C)c1ccccc1 |
| InChI: | InChI=1/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=173.335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.422 g/mol | logS: -3.24666 | SlogP: 1.1555 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0907926 | Sterimol/B1: 3.08816 | Sterimol/B2: 3.38891 | Sterimol/B3: 4.21769 | |||
| Sterimol/B4: 7.24889 | Sterimol/L: 14.9491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.706 | Positive charged surface: 337.67 | Negative charged surface: 232.574 | Volume: 322.5 | |||
| Hydrophobic surface: 329.494 | Hydrophilic surface: 262.212 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
