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| SMILES: | S(CCC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)[O-])CO)C)C |
| InChI: | InChI=1/C13H23N3O6S/c1-7(11(19)16-10(6-17)13(21)22)14-12(20)9(4-5-23-3)15-8(2)18/h7,9-10,17H,4-6H2,1-3H3,(H,14,20)(H,15,18)(H,16,19)(H,21,22)/p-1/t7-,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.7242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.4 g/mol | logS: -1.69022 | SlogP: -3.0241 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751467 | Sterimol/B1: 2.31641 | Sterimol/B2: 2.55193 | Sterimol/B3: 5.06353 | |||
| Sterimol/B4: 9.01848 | Sterimol/L: 16.3385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.336 | Positive charged surface: 374.504 | Negative charged surface: 254.832 | Volume: 316.25 | |||
| Hydrophobic surface: 334.968 | Hydrophilic surface: 294.368 | |||||
| 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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