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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/p-1/t18-,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.599 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.544 g/mol | logS: -5.23205 | SlogP: 0.85627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104577 | Sterimol/B1: 3.46654 | Sterimol/B2: 3.67277 | Sterimol/B3: 4.48058 | |||
| Sterimol/B4: 10.8429 | Sterimol/L: 16.2349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.169 | Positive charged surface: 403.983 | Negative charged surface: 321.186 | Volume: 417.25 | |||
| Hydrophobic surface: 532.634 | Hydrophilic surface: 192.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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