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| SMILES: | s1c2CC(CCc2c(C(O)=O)c1NC(=O)\C=C\c1sccc1)C |
| InChI: | InChI=1/C17H17NO3S2/c1-10-4-6-12-13(9-10)23-16(15(12)17(20)21)18-14(19)7-5-11-3-2-8-22-11/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,18,19)(H,20,21)/b7-5+/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.0561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.459 g/mol | logS: -5.2058 | SlogP: 4.28444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0140309 | Sterimol/B1: 2.37937 | Sterimol/B2: 2.74864 | Sterimol/B3: 3.19127 | |||
| Sterimol/B4: 7.34335 | Sterimol/L: 18.9874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.871 | Positive charged surface: 317.382 | Negative charged surface: 272.489 | Volume: 309.25 | |||
| Hydrophobic surface: 446.304 | Hydrophilic surface: 143.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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