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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCCc1ccccc1 |
| InChI: | InChI=1/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/p-1/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=59.4438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.498 g/mol | logS: -3.22194 | SlogP: -3.15613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526274 | Sterimol/B1: 3.06012 | Sterimol/B2: 4.28716 | Sterimol/B3: 4.42774 | |||
| Sterimol/B4: 12.1262 | Sterimol/L: 19.0917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.687 | Positive charged surface: 454.366 | Negative charged surface: 305.321 | Volume: 394.625 | |||
| Hydrophobic surface: 424.092 | Hydrophilic surface: 335.595 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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