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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]C(C(=O)Nc1ccccc1C(=O)c1cc ccc1)C |
| InChI: | InChI=1/C23H23N3O4S/c1-16(25-15-17-11-13-19(14-12-17)31(24,29)30)23(28)26-21-10-6-5-9-20(21)22(27)18-7-3-2-4-8-18/h2-14,16,25H,15H2,1H3,(H3,24,26,27,28,29,30)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.4986 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.52 g/mol | logS: -5.74844 | SlogP: 2.2462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318585 | Sterimol/B1: 2.73537 | Sterimol/B2: 3.17006 | Sterimol/B3: 4.19016 | |||
| Sterimol/B4: 8.04908 | Sterimol/L: 22.2937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.277 | Positive charged surface: 380.563 | Negative charged surface: 352.714 | Volume: 404.875 | |||
| Hydrophobic surface: 544.707 | Hydrophilic surface: 188.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 1 | |||
| 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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