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| SMILES: | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)cc1 |
| InChI: | InChI=1/C19H25N5O7S/c1-10-7-8-20-19(21-10)24-32(29,30)13-5-3-12(4-6-13)23-18-15(22-11(2)26)17(28)16(27)14(9-25)31-18/h3-8,14-18,23,25,27-28H,9H2,1-2H3,(H,22,26)(H,20,21,24)/t14-,15+,16+,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.1481 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.503 g/mol | logS: -2.40569 | SlogP: -1.05858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0952972 | Sterimol/B1: 3.12972 | Sterimol/B2: 3.50952 | Sterimol/B3: 5.15209 | |||
| Sterimol/B4: 8.6451 | Sterimol/L: 16.4797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.782 | Positive charged surface: 471.84 | Negative charged surface: 249.942 | Volume: 397.625 | |||
| Hydrophobic surface: 447.669 | Hydrophilic surface: 274.113 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.