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| SMILES: | S(CCC(NC=O)C(=O)NC(C(=O)NC(C(=O)[O-])CO)C)C |
| InChI: | InChI=1/C12H21N3O6S/c1-7(10(18)15-9(5-16)12(20)21)14-11(19)8(13-6-17)3-4-22-2/h6-9,16H,3-5H2,1-2H3,(H,13,17)(H,14,19)(H,15,18)(H,20,21)/p-1/t7-,8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.8945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.373 g/mol | logS: -1.57914 | SlogP: -3.4142 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506033 | Sterimol/B1: 2.35314 | Sterimol/B2: 2.56923 | Sterimol/B3: 4.51577 | |||
| Sterimol/B4: 7.83478 | Sterimol/L: 16.9416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.487 | Positive charged surface: 350.601 | Negative charged surface: 234.886 | Volume: 298 | |||
| Hydrophobic surface: 278.46 | Hydrophilic surface: 307.027 | |||||
| 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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