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| SMILES: | Brc1ccccc1CSc1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C17H17BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-25H,5-6H2,(H3,19,21,22,27)/q-1/t9-,11-,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.323 g/mol | logS: -5.21861 | SlogP: 1.0391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10258 | Sterimol/B1: 2.64964 | Sterimol/B2: 4.25022 | Sterimol/B3: 5.90597 | |||
| Sterimol/B4: 7.88371 | Sterimol/L: 17.0379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.985 | Positive charged surface: 343.253 | Negative charged surface: 292.732 | Volume: 370.875 | |||
| Hydrophobic surface: 332.992 | Hydrophilic surface: 302.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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