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| SMILES: | SC(=O)C(NC(=O)c1cc(cnc1)-c1ccc(cc1)C(=O)[O-])CC(=O)[O-] |
| InChI: | InChI=1/C17H14N2O6S/c20-14(21)6-13(17(25)26)19-15(22)12-5-11(7-18-8-12)9-1-3-10(4-2-9)16(23)24/h1-5,7-8,13H,6H2,(H,19,22)(H,20,21)(H,23,24)(H,25,26)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.4961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.357 g/mol | logS: -4.44308 | SlogP: -1.1931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0620271 | Sterimol/B1: 3.02258 | Sterimol/B2: 3.84145 | Sterimol/B3: 5.36112 | |||
| Sterimol/B4: 6.05472 | Sterimol/L: 17.5904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.847 | Positive charged surface: 265.082 | Negative charged surface: 326.417 | Volume: 313.125 | |||
| Hydrophobic surface: 292.154 | Hydrophilic surface: 305.693 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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