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| SMILES: | SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C13H21N3O8S/c14-6(12(21)22)1-3-9(17)15-8(5-25)11(20)16-7(13(23)24)2-4-10(18)19/h6-8,25H,1-5,14H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)(H,23,24)/p-2/t6-,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.7582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.374 g/mol | logS: -1.52736 | SlogP: -6.6936 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0539475 | Sterimol/B1: 3.42578 | Sterimol/B2: 3.9188 | Sterimol/B3: 6.27292 | |||
| Sterimol/B4: 6.34079 | Sterimol/L: 17.616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.409 | Positive charged surface: 317.808 | Negative charged surface: 301.601 | Volume: 316.75 | |||
| Hydrophobic surface: 182.382 | Hydrophilic surface: 437.027 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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