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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N)c1ccc(O)cc1 |
| InChI: | InChI=1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10+,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.5525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.402 g/mol | logS: -3.008 | SlogP: -1.2155 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147901 | Sterimol/B1: 2.2856 | Sterimol/B2: 3.93034 | Sterimol/B3: 5.70992 | |||
| Sterimol/B4: 6.28226 | Sterimol/L: 14.9238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.26 | Positive charged surface: 289.825 | Negative charged surface: 257.904 | Volume: 320 | |||
| Hydrophobic surface: 276.389 | Hydrophilic surface: 303.871 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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