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| SMILES: | s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)COCC(=O)[O-])C(=O)N1CCCC1C( OC)=O |
| InChI: | InChI=1/C20H27N3O9S2/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26)/p-1/t13-,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.5386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.572 g/mol | logS: -3.23289 | SlogP: -1.6835 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0930219 | Sterimol/B1: 2.9956 | Sterimol/B2: 4.29848 | Sterimol/B3: 5.01484 | |||
| Sterimol/B4: 9.94344 | Sterimol/L: 18.2743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.189 | Positive charged surface: 437.514 | Negative charged surface: 329.674 | Volume: 436.375 | |||
| Hydrophobic surface: 524.929 | Hydrophilic surface: 242.26 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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