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| SMILES: | S(C(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C19H28N2O5S/c1-12(2)11-14(20-18(25)26-19(3,4)5)15(22)21-16(17(23)24)27-13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/p-1/t14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.2145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -5.50631 | SlogP: 1.9103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0960501 | Sterimol/B1: 2.16366 | Sterimol/B2: 2.40997 | Sterimol/B3: 6.59633 | |||
| Sterimol/B4: 9.06481 | Sterimol/L: 18.0661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.363 | Positive charged surface: 418.034 | Negative charged surface: 274.329 | Volume: 382.25 | |||
| Hydrophobic surface: 449.315 | Hydrophilic surface: 243.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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