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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C1OC(CC1)C |
| InChI: | InChI=1/C14H20N2O5S/c1-6-4-5-7(21-6)10(17)15-8-11(18)16-9(13(19)20)14(2,3)22-12(8)16/h6-9,12H,4-5H2,1-3H3,(H,15,17)(H,19,20)/p-1/t6-,7-,8-,9+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.56 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.381 g/mol | logS: -2.93292 | SlogP: -1.1491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0688177 | Sterimol/B1: 3.0622 | Sterimol/B2: 3.68838 | Sterimol/B3: 3.82532 | |||
| Sterimol/B4: 5.03403 | Sterimol/L: 15.9461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.093 | Positive charged surface: 297.622 | Negative charged surface: 214.96 | Volume: 290.375 | |||
| Hydrophobic surface: 298.347 | Hydrophilic surface: 244.746 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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