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| SMILES: | S(=O)(=O)([O-])CCC(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1 )C(=O)[O-] |
| InChI: | InChI=1/C19H22N8O6S/c1-27(9-11-8-22-16-14(23-11)15(20)25-19(21)26-16)12-4-2-10(3-5-12)17(28)24-13(18(29)30)6-7-34(31,32)33/h2-5,8,13H,6-7,9H2,1H3,(H,24,28)(H,29,30)(H,31,32,33)(H4,20,21,22,25,26)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.2283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.485 g/mol | logS: -3.72325 | SlogP: -1.7294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552657 | Sterimol/B1: 2.47368 | Sterimol/B2: 2.93255 | Sterimol/B3: 5.8603 | |||
| Sterimol/B4: 8.88894 | Sterimol/L: 20.6453 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.448 | Positive charged surface: 423.077 | Negative charged surface: 318.371 | Volume: 402.75 | |||
| Hydrophobic surface: 278.736 | Hydrophilic surface: 462.712 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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