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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(=O)[O-])=C(C1)\C=C\C |
| InChI: | InChI=1/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/p-1/b3-2+/t12-,13-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.424 g/mol | logS: -4.07462 | SlogP: -0.5325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0756695 | Sterimol/B1: 3.53648 | Sterimol/B2: 4.20974 | Sterimol/B3: 4.41309 | |||
| Sterimol/B4: 7.12502 | Sterimol/L: 16.0039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.081 | Positive charged surface: 308.183 | Negative charged surface: 283.338 | Volume: 345.875 | |||
| Hydrophobic surface: 329.305 | Hydrophilic surface: 295.776 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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