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| SMILES: | s1c2c(cc1)C1(NC(=O)N(CC(=O)Nc3ccccc3C(OC)=O)C1=O)CCC2 |
| InChI: | InChI=1/C20H19N3O5S/c1-28-17(25)12-5-2-3-6-14(12)21-16(24)11-23-18(26)20(22-19(23)27)9-4-7-15-13(20)8-10-29-15/h2-3,5-6,8,10H,4,7,9,11H2,1H3,(H,21,24)(H,22,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.8763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.454 g/mol | logS: -4.57463 | SlogP: 2.56827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679062 | Sterimol/B1: 2.43898 | Sterimol/B2: 2.83657 | Sterimol/B3: 5.77806 | |||
| Sterimol/B4: 8.44465 | Sterimol/L: 17.5221 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.083 | Positive charged surface: 397.927 | Negative charged surface: 254.156 | Volume: 361.875 | |||
| Hydrophobic surface: 507.117 | Hydrophilic surface: 144.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.