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| SMILES: | S(=O)(=O)(NC(C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)CCCC(=O)[O-] |
| InChI: | InChI=1/C21H24N2O5S/c1-15(16-6-3-2-4-7-16)22-29(27,28)18-10-11-19-17(14-18)12-13-23(19)20(24)8-5-9-21(25)26/h2-4,6-7,10-11,14-15,22H,5,8-9,12-13H2,1H3,(H,25,26)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.4484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -3.81984 | SlogP: 1.63087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555528 | Sterimol/B1: 2.5571 | Sterimol/B2: 2.69377 | Sterimol/B3: 6.2868 | |||
| Sterimol/B4: 6.31728 | Sterimol/L: 22.2818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.159 | Positive charged surface: 388.776 | Negative charged surface: 290.383 | Volume: 383.25 | |||
| Hydrophobic surface: 462.352 | Hydrophilic surface: 216.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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