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| SMILES: | s1c2c(CCCC2)c(C(O)=O)c1NC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O |
| InChI: | InChI=1/C18H16N2O6S2/c21-14(9-20-17(22)11-6-2-4-8-13(11)28(20,25)26)19-16-15(18(23)24)10-5-1-3-7-12(10)27-16/h2,4,6,8H,1,3,5,7,9H2,(H,19,21)(H,23,24) |
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Potential Energy Epot(MMFF94)=62.4539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.466 g/mol | logS: -4.84612 | SlogP: 2.10824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0509176 | Sterimol/B1: 3.05582 | Sterimol/B2: 3.08625 | Sterimol/B3: 4.94854 | |||
| Sterimol/B4: 7.06009 | Sterimol/L: 18.2225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.888 | Positive charged surface: 345.947 | Negative charged surface: 287.941 | Volume: 341.375 | |||
| Hydrophobic surface: 415.608 | Hydrophilic surface: 218.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
