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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)=51.6896 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: 0.0802597 | Sterimol/B1: 3.98706 | Sterimol/B2: 4.30894 | Sterimol/B3: 5.63306 | |||
| Sterimol/B4: 6.17915 | Sterimol/L: 17.6165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.748 | Positive charged surface: 308.7 | Negative charged surface: 303.048 | Volume: 314.875 | |||
| Hydrophobic surface: 168.302 | Hydrophilic surface: 443.446 | |||||
| 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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