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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)cc1 |
| InChI: | InChI=1/C18H23N5O7S/c1-10(25)21-14-16(27)15(26)13(9-24)30-17(14)22-11-3-5-12(6-4-11)31(28,29)23-18-19-7-2-8-20-18/h2-8,13-17,22,24,26-27H,9H2,1H3,(H,21,25)(H,19,20,23)/t13-,14-,15+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.0768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.476 g/mol | logS: -2.0923 | SlogP: -1.367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754544 | Sterimol/B1: 2.25458 | Sterimol/B2: 3.56669 | Sterimol/B3: 3.81377 | |||
| Sterimol/B4: 10.2799 | Sterimol/L: 15.5268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.731 | Positive charged surface: 445.422 | Negative charged surface: 224.308 | Volume: 379.625 | |||
| Hydrophobic surface: 386.903 | Hydrophilic surface: 282.828 | |||||
| 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.