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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2cc3OCOc3cc2)C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C17H17N3O6S/c1-7-5-27-16-12(15(22)20(16)13(7)17(23)24)19-14(21)11(18)8-2-3-9-10(4-8)26-6-25-9/h2-4,11-12,16H,5-6,18H2,1H3,(H,19,21)(H,23,24)/p-1/t11-,12+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.9764 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.396 g/mol | logS: -3.25895 | SlogP: -1.0656 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12437 | Sterimol/B1: 2.82438 | Sterimol/B2: 4.50552 | Sterimol/B3: 5.43827 | |||
| Sterimol/B4: 6.51408 | Sterimol/L: 15.0515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.062 | Positive charged surface: 309.955 | Negative charged surface: 261.213 | Volume: 329.75 | |||
| Hydrophobic surface: 305.207 | Hydrophilic surface: 300.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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