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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCN(CC)C(=O) C1=O)c1ccccc1 |
| InChI: | InChI=1/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14+,15+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=117.038 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.555 g/mol | logS: -4.51633 | SlogP: -1.4795 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0748723 | Sterimol/B1: 4.10054 | Sterimol/B2: 4.86005 | Sterimol/B3: 5.56168 | |||
| Sterimol/B4: 5.9407 | Sterimol/L: 20.1357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.295 | Positive charged surface: 408.831 | Negative charged surface: 295.69 | Volume: 456.125 | |||
| Hydrophobic surface: 416.86 | Hydrophilic surface: 326.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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