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| SMILES: | S(=O)(=O)(C)c1cc2N=C(NCCCN3CCOCC3)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) |
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Potential Energy Epot(MMFF94)=74.8384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.48 g/mol | logS: -2.48988 | SlogP: 0.9794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0263874 | Sterimol/B1: 2.17628 | Sterimol/B2: 2.45964 | Sterimol/B3: 4.13124 | |||
| Sterimol/B4: 10.5286 | Sterimol/L: 18.1262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.878 | Positive charged surface: 465.912 | Negative charged surface: 186.966 | Volume: 355.75 | |||
| Hydrophobic surface: 505.733 | Hydrophilic surface: 147.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
