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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CO |
| InChI: | InChI=1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.7381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.345 g/mol | logS: -0.69376 | SlogP: -5.8391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04634 | Sterimol/B1: 2.95783 | Sterimol/B2: 3.7199 | Sterimol/B3: 5.01131 | |||
| Sterimol/B4: 6.28452 | Sterimol/L: 17.4131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.353 | Positive charged surface: 354.296 | Negative charged surface: 234.057 | Volume: 282.625 | |||
| Hydrophobic surface: 184.19 | Hydrophilic surface: 404.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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