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| SMILES: | S(C(CC)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C14H20N5O4S/c1-3-6(2)24-12-8-11(17-14(15)18-12)19(5-16-8)13-10(22)9(21)7(4-20)23-13/h5-7,9-10,13,20-21H,3-4H2,1-2H3,(H2,15,17,18)/q-1/t6-,7-,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.3473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.411 g/mol | logS: -3.51353 | SlogP: 0.4443 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715814 | Sterimol/B1: 2.17029 | Sterimol/B2: 3.03524 | Sterimol/B3: 5.20021 | |||
| Sterimol/B4: 6.43362 | Sterimol/L: 17.1557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.591 | Positive charged surface: 402.534 | Negative charged surface: 182.057 | Volume: 312.5 | |||
| Hydrophobic surface: 292.123 | Hydrophilic surface: 292.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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