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| SMILES: | S(CC(=O)NC(CC(O)=O)c1ccc(OC)cc1)C=1NC(=O)C=C(N=1)CCC |
| InChI: | InChI=1/C19H23N3O5S/c1-3-4-13-9-16(23)22-19(20-13)28-11-17(24)21-15(10-18(25)26)12-5-7-14(27-2)8-6-12/h5-9,15H,3-4,10-11H2,1-2H3,(H,21,24)(H,25,26)(H,20,22,23)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.7688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.475 g/mol | logS: -4.6062 | SlogP: 2.3257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177246 | Sterimol/B1: 2.01145 | Sterimol/B2: 5.29111 | Sterimol/B3: 8.19623 | |||
| Sterimol/B4: 8.44044 | Sterimol/L: 15.7927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.848 | Positive charged surface: 455.601 | Negative charged surface: 242.247 | Volume: 372 | |||
| Hydrophobic surface: 417.62 | Hydrophilic surface: 280.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
