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| SMILES: | SC(C(O)C(=O)NC(CCc1ccccc1)C(=O)NCCC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H28N2O5S/c1-12(2)10-11-20-17(23)14(9-8-13-6-4-3-5-7-13)21-18(24)15(22)16(27)19(25)26/h3-7,12,14-16,22,27H,8-11H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/p-1/t14-,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -4.56845 | SlogP: -0.32453 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0693149 | Sterimol/B1: 3.77019 | Sterimol/B2: 3.80386 | Sterimol/B3: 6.67251 | |||
| Sterimol/B4: 7.19471 | Sterimol/L: 17.7805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.164 | Positive charged surface: 402.818 | Negative charged surface: 290.346 | Volume: 380.5 | |||
| Hydrophobic surface: 432.344 | Hydrophilic surface: 260.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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