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| SMILES: | S=C(NCc1ccccc1)NCCCCC(NC(=O)c1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C21H25N3O3S/c25-19(17-11-5-2-6-12-17)24-18(20(26)27)13-7-8-14-22-21(28)23-15-16-9-3-1-4-10-16/h1-6,9-12,18H,7-8,13-15H2,(H,24,25)(H,26,27)(H2,22,23,28)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.9521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.507 g/mol | logS: -5.39094 | SlogP: 1.6359 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0513316 | Sterimol/B1: 2.91899 | Sterimol/B2: 4.98714 | Sterimol/B3: 6.12745 | |||
| Sterimol/B4: 6.31175 | Sterimol/L: 21.121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.916 | Positive charged surface: 410.176 | Negative charged surface: 323.74 | Volume: 390.125 | |||
| Hydrophobic surface: 523.914 | Hydrophilic surface: 210.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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