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| SMILES: | S1(=O)(=O)C2N(C(C(=O)NC(C(CC)C)C(=O)[O-])C1(C)C)C(=O)C2 |
| InChI: | InChI=1/C14H22N2O6S/c1-5-7(2)10(13(19)20)15-12(18)11-14(3,4)23(21,22)9-6-8(17)16(9)11/h7,9-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/p-1/t7-,9-,10+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.7956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.396 g/mol | logS: -2.15787 | SlogP: -1.5988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234624 | Sterimol/B1: 2.41831 | Sterimol/B2: 2.92129 | Sterimol/B3: 5.89964 | |||
| Sterimol/B4: 6.6709 | Sterimol/L: 13.185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.731 | Positive charged surface: 245.93 | Negative charged surface: 232.685 | Volume: 301.5 | |||
| Hydrophobic surface: 256.572 | Hydrophilic surface: 273.159 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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