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| SMILES: | SCC(NC(=O)CCCC([NH3+])C(=O)[O-])C(=O)NC(C=C)C(=O)[O-] |
| InChI: | InChI=1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t7-,8+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.9342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.384 g/mol | logS: -1.88538 | SlogP: -4.6476 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0498964 | Sterimol/B1: 2.37268 | Sterimol/B2: 4.65435 | Sterimol/B3: 5.11194 | |||
| Sterimol/B4: 5.84692 | Sterimol/L: 18.5845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.989 | Positive charged surface: 320.653 | Negative charged surface: 278.336 | Volume: 306.75 | |||
| Hydrophobic surface: 202.244 | Hydrophilic surface: 396.745 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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