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| SMILES: | S1(=O)CC(NC1(O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C10H17N3O7S/c11-5(9(17)18)1-2-10(19)13-6(4-21(10)20)8(16)12-3-7(14)15/h5-6,13,19H,1-4,11H2,(H,12,16)(H,14,15)(H,17,18)/p-1/t5-,6-,10+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=25.9324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.318 g/mol | logS: -0.43201 | SlogP: -6.6403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0523741 | Sterimol/B1: 2.64031 | Sterimol/B2: 3.64071 | Sterimol/B3: 4.46698 | |||
| Sterimol/B4: 4.77016 | Sterimol/L: 17.8347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.296 | Positive charged surface: 300.377 | Negative charged surface: 214.919 | Volume: 257.875 | |||
| Hydrophobic surface: 165.598 | Hydrophilic surface: 349.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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