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| SMILES: | s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O -] |
| InChI: | InChI=1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9+/t10-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.464 g/mol | logS: -3.92473 | SlogP: -1.9572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0880266 | Sterimol/B1: 2.37512 | Sterimol/B2: 4.01084 | Sterimol/B3: 6.75111 | |||
| Sterimol/B4: 6.79633 | Sterimol/L: 19.8725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.886 | Positive charged surface: 355.488 | Negative charged surface: 315.84 | Volume: 366.25 | |||
| Hydrophobic surface: 349.611 | Hydrophilic surface: 355.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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