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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)/p-1/t10-,11+,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.414 g/mol | logS: -3.50711 | SlogP: -0.1792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12533 | Sterimol/B1: 2.99046 | Sterimol/B2: 3.84251 | Sterimol/B3: 5.95172 | |||
| Sterimol/B4: 6.3596 | Sterimol/L: 14.0278 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.874 | Positive charged surface: 313.484 | Negative charged surface: 249.118 | Volume: 328 | |||
| Hydrophobic surface: 338.72 | Hydrophilic surface: 250.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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