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| SMILES: | s1c(nnc1SCC=1CSC2N(C(=O)C2NC(=O)\C(=N/OC)\c2nc(sc2)N)C=1C(=O )[O-])C |
| InChI: | InChI=1/C17H17N7O5S4/c1-6-21-22-17(33-6)32-4-7-3-30-14-10(13(26)24(14)11(7)15(27)28)20-12(25)9(23-29-2)8-5-31-16(18)19-8/h5,10,14H,3-4H2,1-2H3,(H2,18,19)(H,20,25)(H,27,28)/p-1/b23-9+/t10-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.623 g/mol | logS: -6.25544 | SlogP: -0.56808 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0400776 | Sterimol/B1: 4.35067 | Sterimol/B2: 4.35207 | Sterimol/B3: 5.02208 | |||
| Sterimol/B4: 5.6711 | Sterimol/L: 23.0564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.28 | Positive charged surface: 361.679 | Negative charged surface: 395.658 | Volume: 416.25 | |||
| Hydrophobic surface: 395.709 | Hydrophilic surface: 389.571 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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