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| SMILES: | S(=O)(=O)(NC(=O)NC(CCC(=O)N)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C13H17N3O6S/c1-8-2-4-9(5-3-8)23(21,22)16-13(20)15-10(12(18)19)6-7-11(14)17/h2-5,10H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-33.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.352 g/mol | logS: -2.74374 | SlogP: -1.63308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171586 | Sterimol/B1: 3.06834 | Sterimol/B2: 3.50358 | Sterimol/B3: 6.48786 | |||
| Sterimol/B4: 6.92679 | Sterimol/L: 15.428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.481 | Positive charged surface: 301.081 | Negative charged surface: 272.4 | Volume: 288.375 | |||
| Hydrophobic surface: 270.019 | Hydrophilic surface: 303.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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