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| SMILES: | SC(C(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC |
| InChI: | InChI=1/C12H21N3O6S/c1-2-7(22)10(11(19)14-5-9(17)18)15-8(16)4-3-6(13)12(20)21/h6-7,10,22H,2-5,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/t6-,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.4229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.373 g/mol | logS: -1.71636 | SlogP: -4.8137 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0548632 | Sterimol/B1: 2.26825 | Sterimol/B2: 3.22395 | Sterimol/B3: 4.43491 | |||
| Sterimol/B4: 8.46679 | Sterimol/L: 17.5586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.922 | Positive charged surface: 332.288 | Negative charged surface: 247.634 | Volume: 294.25 | |||
| Hydrophobic surface: 211.291 | Hydrophilic surface: 368.631 | |||||
| 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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