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| SMILES: | S(=O)(=O)(C)c1cc2N=C(NCCC[NH+]3CCOCC3)c3n(-c2cc1)ccn3 |
| InChI: | InChI=1/C18H23N5O3S/c1-27(24,25)14-3-4-16-15(13-14)21-17(18-20-6-8-23(16)18)19-5-2-7-22-9-11-26-12-10-22/h3-4,6,8,13H,2,5,7,9-12H2,1H3,(H,19,21)/p+1 |
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Potential Energy Epot(MMFF94)=68.2047 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.488 g/mol | logS: -2.46549 | SlogP: -0.4377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0257887 | Sterimol/B1: 2.2597 | Sterimol/B2: 2.44151 | Sterimol/B3: 4.20962 | |||
| Sterimol/B4: 10.2303 | Sterimol/L: 18.6656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.854 | Positive charged surface: 469.167 | Negative charged surface: 191.687 | Volume: 358 | |||
| Hydrophobic surface: 487.273 | Hydrophilic surface: 173.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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