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| SMILES: | S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)= O |
| InChI: | InChI=1/C27H26N2O5S/c30-26(28-24-13-6-9-19-7-1-3-12-23(19)24)18-34-27(31)21-10-5-11-22(17-21)35(32,33)29-16-15-20-8-2-4-14-25(20)29/h1-5,7-8,10-12,14,17,24H,6,9,13,15-16,18H2,(H,28,30)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.58 g/mol | logS: -6.52923 | SlogP: 3.88404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0546568 | Sterimol/B1: 2.5602 | Sterimol/B2: 4.64093 | Sterimol/B3: 4.88582 | |||
| Sterimol/B4: 8.22534 | Sterimol/L: 21.2754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.409 | Positive charged surface: 458.445 | Negative charged surface: 317.964 | Volume: 448.25 | |||
| Hydrophobic surface: 647.188 | Hydrophilic surface: 129.221 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.