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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(O)=O)C(O)=O |
| InChI: | InChI=1/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.411 g/mol | logS: -3.02697 | SlogP: 0.69277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583445 | Sterimol/B1: 3.43015 | Sterimol/B2: 3.60807 | Sterimol/B3: 3.68694 | |||
| Sterimol/B4: 5.83387 | Sterimol/L: 17.0152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.041 | Positive charged surface: 348.76 | Negative charged surface: 234.28 | Volume: 315.25 | |||
| Hydrophobic surface: 336.01 | Hydrophilic surface: 247.031 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
