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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCC(=O)c1cc ccc1 |
| InChI: | InChI=1/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-9-8-15(23)12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.481 g/mol | logS: -3.17197 | SlogP: -3.5159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0353325 | Sterimol/B1: 3.2927 | Sterimol/B2: 3.62857 | Sterimol/B3: 6.25095 | |||
| Sterimol/B4: 8.4858 | Sterimol/L: 19.4322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.03 | Positive charged surface: 436.151 | Negative charged surface: 321.879 | Volume: 392 | |||
| Hydrophobic surface: 393.335 | Hydrophilic surface: 364.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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