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| SMILES: | S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])NC(C(=O)[O-]) C |
| InChI: | InChI=1/C20H22N5O6S/c1-10(19(29)30)22-20-23-16-13(17(24-20)32-8-11-5-3-2-4-6-11)21-9-25(16)18-15(28)14(27)12(7-26)31-18/h2-6,9-10,12,14-15,18,26-27H,7-8H2,1H3,(H,29,30)(H,22,23,24)/q-1/p-1/t10-,12+,14-,15-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.9982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.483 g/mol | logS: -5.08432 | SlogP: 0.0805 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672714 | Sterimol/B1: 3.76387 | Sterimol/B2: 4.13991 | Sterimol/B3: 5.02773 | |||
| Sterimol/B4: 8.818 | Sterimol/L: 18.613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.673 | Positive charged surface: 410.619 | Negative charged surface: 303.053 | Volume: 398.75 | |||
| Hydrophobic surface: 408.64 | Hydrophilic surface: 305.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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