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| SMILES: | s1cccc1CC(=O)NC1CC(N(CC1)C(=O)CCC(=O)[O-])C(=O)NC(C(C)C)C(OC )=O |
| InChI: | InChI=1/C22H31N3O7S/c1-13(2)20(22(31)32-3)24-21(30)16-11-14(23-17(26)12-15-5-4-10-33-15)8-9-25(16)18(27)6-7-19(28)29/h4-5,10,13-14,16,20H,6-9,11-12H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)/p-1/t14-,16-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.3118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.562 g/mol | logS: -3.34973 | SlogP: -0.38973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129544 | Sterimol/B1: 2.26435 | Sterimol/B2: 4.10634 | Sterimol/B3: 6.57332 | |||
| Sterimol/B4: 9.9832 | Sterimol/L: 18.6675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.728 | Positive charged surface: 482.035 | Negative charged surface: 289.693 | Volume: 443.25 | |||
| Hydrophobic surface: 554.589 | Hydrophilic surface: 217.139 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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