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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(N(CC(=O)Nc2c(cccc2C)C)C)C)cc 1 |
| InChI: | InChI=1/C20H26N4O4S/c1-13-6-5-7-14(2)19(13)23-18(25)12-24(4)15(3)20(26)22-16-8-10-17(11-9-16)29(21,27)28/h5-11,15H,12H2,1-4H3,(H4,21,22,23,25,26,27,28)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.4513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.51 g/mol | logS: -4.38044 | SlogP: 2.17254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803095 | Sterimol/B1: 2.24226 | Sterimol/B2: 5.16848 | Sterimol/B3: 5.46797 | |||
| Sterimol/B4: 7.62223 | Sterimol/L: 16.6838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.625 | Positive charged surface: 381.235 | Negative charged surface: 280.39 | Volume: 391.375 | |||
| Hydrophobic surface: 502.448 | Hydrophilic surface: 159.177 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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