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| SMILES: | s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)COc1c2c(ccc1)C(=O)N(CC2)Cc1ccc nc1 |
| InChI: | InChI=1/C27H27N3O5S/c1-2-34-27(33)24-20-8-4-10-22(20)36-25(24)29-23(31)16-35-21-9-3-7-19-18(21)11-13-30(26(19)32)15-17-6-5-12-28-14-17/h3,5-7,9,12,14H,2,4,8,10-11,13,15-16H2,1H3,(H,29,31) |
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Potential Energy Epot(MMFF94)=143.363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.595 g/mol | logS: -5.413 | SlogP: 4.29081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411648 | Sterimol/B1: 2.49281 | Sterimol/B2: 2.95093 | Sterimol/B3: 5.43189 | |||
| Sterimol/B4: 9.73623 | Sterimol/L: 21.5182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.362 | Positive charged surface: 571.235 | Negative charged surface: 254.127 | Volume: 466.5 | |||
| Hydrophobic surface: 679.672 | Hydrophilic surface: 145.69 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.