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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)CC(NC(=O)c2ccccc2)c2cc(OC)ccc2 )cc1 |
| InChI: | InChI=1/C23H23N3O5S/c1-31-19-9-5-8-17(14-19)21(26-23(28)16-6-3-2-4-7-16)15-22(27)25-18-10-12-20(13-11-18)32(24,29)30/h2-14,21H,15H2,1H3,(H4,24,25,26,27,28,29,30)/p-1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.1707 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.511 g/mol | logS: -5.47864 | SlogP: 3.2622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0710268 | Sterimol/B1: 2.21594 | Sterimol/B2: 2.68701 | Sterimol/B3: 5.28551 | |||
| Sterimol/B4: 11.5311 | Sterimol/L: 19.68 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.351 | Positive charged surface: 399.61 | Negative charged surface: 345.741 | Volume: 413.25 | |||
| Hydrophobic surface: 565.842 | Hydrophilic surface: 179.509 | |||||
| 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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