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| SMILES: | S(CC\N=C/N)C1CC(N=C1C(=O)[O-])C(C(O)C)C(=O)[O-] |
| InChI: | InChI=1/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/p-2/t6-,7-,8-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=3.10486e+08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.35 g/mol | logS: -2.02249 | SlogP: -3.2147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371334 | Sterimol/B1: 2.64297 | Sterimol/B2: 2.8117 | Sterimol/B3: 3.81152 | |||
| Sterimol/B4: 7.7262 | Sterimol/L: 16.1785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.494 | Positive charged surface: 331.187 | Negative charged surface: 212.307 | Volume: 275.875 | |||
| Hydrophobic surface: 204.386 | Hydrophilic surface: 339.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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