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| SMILES: | S(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)CC(=O)[ O-] |
| InChI: | InChI=1/C21H27N3O8S/c1-32-13-4-2-11(3-5-13)6-15(20(22)30)24-21(31)12-7-14(19(29)16(25)8-12)23-17(26)9-33-10-18(27)28/h2-5,7,14-16,19,25,29H,6,8-10H2,1H3,(H2,22,30)(H,23,26)(H,24,31)(H,27,28)/p-1/t14-,15+,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.5767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.518 g/mol | logS: -3.48325 | SlogP: -2.77243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0785561 | Sterimol/B1: 2.5346 | Sterimol/B2: 3.09289 | Sterimol/B3: 5.95372 | |||
| Sterimol/B4: 9.9916 | Sterimol/L: 20.8236 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.963 | Positive charged surface: 463.673 | Negative charged surface: 302.29 | Volume: 424.125 | |||
| Hydrophobic surface: 400.22 | Hydrophilic surface: 365.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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