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| SMILES: | S(=O)(=O)([O-])CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C8H14N2O8S/c9-4(7(12)13)1-2-6(11)10-5(8(14)15)3-19(16,17)18/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)/p-2/t4-,5+/m1/s1 |
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Potential Energy Epot(MMFF94)=-10.2227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.256 g/mol | logS: -0.11842 | SlogP: -6.0931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105343 | Sterimol/B1: 3.1222 | Sterimol/B2: 3.13646 | Sterimol/B3: 3.28308 | |||
| Sterimol/B4: 6.22019 | Sterimol/L: 13.2078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 434.911 | Positive charged surface: 195.395 | Negative charged surface: 239.516 | Volume: 218.375 | |||
| Hydrophobic surface: 127.609 | Hydrophilic surface: 307.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 7 | 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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