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| SMILES: | S(C(C[N+](=O)[O-])c1ccc(cc1)C(=O)NC(C(=O)[O-])C)CCC(=O)[O-] |
| InChI: | InChI=1/C15H18N2O7S/c1-9(15(21)22)16-14(20)11-4-2-10(3-5-11)12(8-17(23)24)25-7-6-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19)(H,21,22)/p-2/t9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.5044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.366 g/mol | logS: -3.97887 | SlogP: -1.1587 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0843606 | Sterimol/B1: 3.00195 | Sterimol/B2: 4.58244 | Sterimol/B3: 5.01419 | |||
| Sterimol/B4: 7.08043 | Sterimol/L: 16.0096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.258 | Positive charged surface: 278.48 | Negative charged surface: 328.778 | Volume: 312.125 | |||
| Hydrophobic surface: 268.083 | Hydrophilic surface: 339.175 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| 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: 1 | ||||
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