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| SMILES: | S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H28N2O5S/c1-4-13(2)16(17(22)20-15(18(23)24)10-11-27-3)21-19(25)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t13-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.7665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -4.47631 | SlogP: 1.5817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174475 | Sterimol/B1: 2.47305 | Sterimol/B2: 3.14784 | Sterimol/B3: 7.22616 | |||
| Sterimol/B4: 9.63041 | Sterimol/L: 16.977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.28 | Positive charged surface: 406.775 | Negative charged surface: 295.505 | Volume: 381.375 | |||
| Hydrophobic surface: 467.525 | Hydrophilic surface: 234.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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