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| SMILES: | S(=O)(=O)(N(CC(C)C)CC(O)C(NC(OC1CCOC1)=O)Cc1ccccc1)c1ccc(N)c c1 |
| InChI: | InChI=1/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.636 g/mol | logS: -4.11954 | SlogP: 2.40277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101951 | Sterimol/B1: 2.52866 | Sterimol/B2: 2.78674 | Sterimol/B3: 6.41583 | |||
| Sterimol/B4: 9.71291 | Sterimol/L: 17.1789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.546 | Positive charged surface: 506.177 | Negative charged surface: 256.369 | Volume: 477.25 | |||
| Hydrophobic surface: 557.845 | Hydrophilic surface: 204.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.