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| SMILES: | SCC(NC(=O)CCCC([NH3+])C(=O)[O-])C(=O)NC(C(C)=C)C(=O)[O-] |
| InChI: | InChI=1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.7803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.411 g/mol | logS: -1.90233 | SlogP: -4.2575 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0498023 | Sterimol/B1: 3.10454 | Sterimol/B2: 4.75886 | Sterimol/B3: 4.99607 | |||
| Sterimol/B4: 5.14763 | Sterimol/L: 18.5494 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.336 | Positive charged surface: 341.723 | Negative charged surface: 281.614 | Volume: 324.75 | |||
| Hydrophobic surface: 245.17 | Hydrophilic surface: 378.166 | |||||
| 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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