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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.0682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.386 g/mol | logS: -2.9419 | SlogP: -1.0887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0712765 | Sterimol/B1: 3.8079 | Sterimol/B2: 3.88676 | Sterimol/B3: 4.549 | |||
| Sterimol/B4: 4.94264 | Sterimol/L: 16.8357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.695 | Positive charged surface: 279.285 | Negative charged surface: 279.619 | Volume: 312.875 | |||
| Hydrophobic surface: 283.769 | Hydrophilic surface: 303.926 | |||||
| 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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