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| SMILES: | S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)c c1 |
| InChI: | InChI=1/C20H27N5O7S/c1-10-8-16(22-11(2)21-10)25-33(30,31)14-6-4-13(5-7-14)24-20-17(23-12(3)27)19(29)18(28)15(9-26)32-20/h4-8,15,17-20,24,26,28-29H,9H2,1-3H3,(H,23,27)(H,21,22,25)/t15-,17-,18+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.3271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.53 g/mol | logS: -2.1075 | SlogP: -0.75016 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126061 | Sterimol/B1: 4.34189 | Sterimol/B2: 4.35344 | Sterimol/B3: 5.20759 | |||
| Sterimol/B4: 7.93352 | Sterimol/L: 16.8981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.194 | Positive charged surface: 457.716 | Negative charged surface: 285.479 | Volume: 416.875 | |||
| Hydrophobic surface: 448.986 | Hydrophilic surface: 294.208 | |||||
| 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.