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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH2+]C1CCCc2c1cccc2 |
| InChI: | InChI=1/C20H25N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-20(24)14-23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-11,19,23H,3,5,7,12-14H2,(H,22,24)(H2,21,25,26)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.6122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.512 g/mol | logS: -4.2304 | SlogP: 0.72914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0202741 | Sterimol/B1: 2.58693 | Sterimol/B2: 3.06761 | Sterimol/B3: 3.33868 | |||
| Sterimol/B4: 7.33958 | Sterimol/L: 20.7541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.036 | Positive charged surface: 431.177 | Negative charged surface: 252.859 | Volume: 370.875 | |||
| Hydrophobic surface: 485.643 | Hydrophilic surface: 198.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
