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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)CC)c1ccccc1 |
| InChI: | InChI=1/C19H23N3O5S/c1-4-11(23)20-12(10-8-6-5-7-9-10)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h5-9,12-14,17H,4H2,1-3H3,(H,20,23)(H,21,24)(H,26,27)/t12-,13-,14+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=137.61 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.475 g/mol | logS: -3.79984 | SlogP: 0.9811 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114132 | Sterimol/B1: 2.49692 | Sterimol/B2: 3.59282 | Sterimol/B3: 5.66753 | |||
| Sterimol/B4: 7.94978 | Sterimol/L: 16.7098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.058 | Positive charged surface: 348.345 | Negative charged surface: 258.168 | Volume: 365.25 | |||
| Hydrophobic surface: 379.352 | Hydrophilic surface: 261.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
