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| SMILES: | Brc1cc(ccc1)CSc1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C17H17BrN5O4S/c18-9-3-1-2-8(4-9)6-28-15-11-14(21-17(19)22-15)23(7-20-11)16-13(26)12(25)10(5-24)27-16/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,19,21,22)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.8127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.324 g/mol | logS: -5.51563 | SlogP: 1.8749 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547553 | Sterimol/B1: 2.78345 | Sterimol/B2: 4.05263 | Sterimol/B3: 5.85577 | |||
| Sterimol/B4: 6.66447 | Sterimol/L: 18.72 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.497 | Positive charged surface: 366.916 | Negative charged surface: 297.581 | Volume: 365.25 | |||
| Hydrophobic surface: 399.174 | Hydrophilic surface: 265.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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