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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CCCC(N)C(O)=O |
| InChI: | InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=118.638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.403 g/mol | logS: -1.6229 | SlogP: -0.7997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625173 | Sterimol/B1: 1.969 | Sterimol/B2: 3.16489 | Sterimol/B3: 4.8397 | |||
| Sterimol/B4: 6.54196 | Sterimol/L: 16.983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.832 | Positive charged surface: 335.6 | Negative charged surface: 222.696 | Volume: 309.875 | |||
| Hydrophobic surface: 223.535 | Hydrophilic surface: 369.297 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules
