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| SMILES: | S1(=O)(=O)C2N(C(C(=O)NC(CC(C)C)C(=O)[O-])C1(C)C)C(=O)C2 |
| InChI: | InChI=1/C14H22N2O6S/c1-7(2)5-8(13(19)20)15-12(18)11-14(3,4)23(21,22)10-6-9(17)16(10)11/h7-8,10-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/p-1/t8-,10+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.1922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.396 g/mol | logS: -2.47132 | SlogP: -1.5988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177081 | Sterimol/B1: 3.13217 | Sterimol/B2: 3.37515 | Sterimol/B3: 5.80886 | |||
| Sterimol/B4: 6.11627 | Sterimol/L: 14.0575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.32 | Positive charged surface: 261.574 | Negative charged surface: 229.405 | Volume: 302.375 | |||
| Hydrophobic surface: 267.699 | Hydrophilic surface: 273.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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