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| SMILES: | S(=O)(=O)(NC(N)=N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)NCC[NH +](C)C)cc1 |
| InChI: | InChI=1/C25H27N7O3S/c1-32(2)15-14-28-24(33)20-8-5-7-19-22(18-6-3-4-9-21(18)30-23(19)20)29-16-10-12-17(13-11-16)36(34,35)31-25(26)27/h3-13H,14-15H2,1-2H3,(H,28,33)(H,29,30)(H4,26,27,31)/p+1 |
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Potential Energy Epot(MMFF94)=24.9088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.611 g/mol | logS: -6.0332 | SlogP: 1.17767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481821 | Sterimol/B1: 2.63622 | Sterimol/B2: 5.50613 | Sterimol/B3: 6.04911 | |||
| Sterimol/B4: 6.14899 | Sterimol/L: 22.3518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.258 | Positive charged surface: 515.899 | Negative charged surface: 284.927 | Volume: 466.875 | |||
| Hydrophobic surface: 493.989 | Hydrophilic surface: 313.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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