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| SMILES: | S1C2N(C(=O)C2NC(=O)CCCC([NH3+])C(=O)[O-])C(C(=O)[O-])=C(C1)C OC(=O)C |
| InChI: | InChI=1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.8363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.415 g/mol | logS: -2.46148 | SlogP: -4.5159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331899 | Sterimol/B1: 2.78076 | Sterimol/B2: 2.9021 | Sterimol/B3: 5.06038 | |||
| Sterimol/B4: 6.65558 | Sterimol/L: 21.3756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.133 | Positive charged surface: 349.59 | Negative charged surface: 294.196 | Volume: 348.5 | |||
| Hydrophobic surface: 272.7 | Hydrophilic surface: 400.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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