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| SMILES: | S(=O)(=O)(CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N)c 1ccccc1 |
| InChI: | InChI=1/C24H29N3O8S/c25-22(31)17(11-15-7-3-1-4-8-15)27-23(32)24(33)12-18(21(30)19(28)13-24)26-20(29)14-36(34,35)16-9-5-2-6-10-16/h1-10,17-19,21,28,30,33H,11-14H2,(H2,25,31)(H,26,29)(H,27,32)/t17-,18+,19-,21-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.575 g/mol | logS: -3.9234 | SlogP: -1.59543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638009 | Sterimol/B1: 2.41301 | Sterimol/B2: 3.1651 | Sterimol/B3: 5.68312 | |||
| Sterimol/B4: 10.4577 | Sterimol/L: 20.5462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.79 | Positive charged surface: 472.443 | Negative charged surface: 319.348 | Volume: 455.375 | |||
| Hydrophobic surface: 495.029 | Hydrophilic surface: 296.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.