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| SMILES: | SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.9518 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.319 g/mol | logS: -1.18738 | SlogP: -5.5923 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0375512 | Sterimol/B1: 2.95185 | Sterimol/B2: 3.26171 | Sterimol/B3: 4.21082 | |||
| Sterimol/B4: 5.09996 | Sterimol/L: 17.7316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.213 | Positive charged surface: 295.728 | Negative charged surface: 239.485 | Volume: 257.5 | |||
| Hydrophobic surface: 166.652 | Hydrophilic surface: 368.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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