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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(NC(=O)c2ccccc2C)CC(C)C)cc1 |
| InChI: | InChI=1/C20H25N3O4S/c1-13(2)12-18(23-19(24)17-7-5-4-6-14(17)3)20(25)22-15-8-10-16(11-9-15)28(21,26)27/h4-11,13,18H,12H2,1-3H3,(H4,21,22,23,24,25,26,27)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.9724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.495 g/mol | logS: -5.81178 | SlogP: 2.74982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0567816 | Sterimol/B1: 2.70765 | Sterimol/B2: 4.76715 | Sterimol/B3: 5.92758 | |||
| Sterimol/B4: 6.36338 | Sterimol/L: 18.5974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.578 | Positive charged surface: 358.447 | Negative charged surface: 318.131 | Volume: 380 | |||
| Hydrophobic surface: 479.747 | Hydrophilic surface: 196.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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