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| SMILES: | S(CCC(N)C(=O)NC(C(=O)NC(C(=O)[O-])CO)C)C |
| InChI: | InChI=1/C11H21N3O5S/c1-6(9(16)14-8(5-15)11(18)19)13-10(17)7(12)3-4-20-2/h6-8,15H,3-5,12H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/p-1/t6-,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.2908 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.363 g/mol | logS: -1.20165 | SlogP: -3.2015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0806207 | Sterimol/B1: 2.16402 | Sterimol/B2: 2.89892 | Sterimol/B3: 5.38932 | |||
| Sterimol/B4: 5.67955 | Sterimol/L: 17.7332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.062 | Positive charged surface: 333.065 | Negative charged surface: 228.997 | Volume: 278.375 | |||
| Hydrophobic surface: 267.178 | Hydrophilic surface: 294.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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