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| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(N=Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(S(=O )(=O)[O-])cc3N)cc1 |
| InChI: | InChI=1/C19H15N5O9S4/c20-14-9-13(36(28,29)30)7-10-8-15(37(31,32)33)17(18(25)16(10)14)23-22-11-1-3-12(4-2-11)35(26,27)24-19-21-5-6-34-19/h1-9,25H,20H2,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+ |
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Potential Energy Epot(MMFF94)=51.9158 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 583.603 g/mol | logS: -5.89088 | SlogP: 2.6085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0770741 | Sterimol/B1: 2.85 | Sterimol/B2: 4.59906 | Sterimol/B3: 5.4693 | |||
| Sterimol/B4: 7.29156 | Sterimol/L: 19.3649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.492 | Positive charged surface: 277.968 | Negative charged surface: 445.389 | Volume: 425.375 | |||
| Hydrophobic surface: 347.157 | Hydrophilic surface: 386.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| 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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