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| SMILES: | S(=O)(=O)(NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)NC(C(=O)[O-])C)c1ccc (cc1)C |
| InChI: | InChI=1/C22H33N3O6S/c1-5-15(3)19(24-32(30,31)18-8-6-14(2)7-9-18)21(27)25-12-10-17(11-13-25)20(26)23-16(4)22(28)29/h6-9,15-17,19,24H,5,10-13H2,1-4H3,(H,23,26)(H,28,29)/p-1/t15-,16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.1394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.579 g/mol | logS: -4.07426 | SlogP: 0.18122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152843 | Sterimol/B1: 2.78457 | Sterimol/B2: 4.14948 | Sterimol/B3: 4.86276 | |||
| Sterimol/B4: 8.82609 | Sterimol/L: 17.0316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.094 | Positive charged surface: 414.363 | Negative charged surface: 263.731 | Volume: 436.625 | |||
| Hydrophobic surface: 440.493 | Hydrophilic surface: 237.601 | |||||
| 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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