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| SMILES: | S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)C(NC)C(C)C)C=1)C(=O) N)C |
| InChI: | InChI=1/C18H32N4O7S/c1-9(2)14(20-3)18(27)22-12-7-10(8-13(23)15(12)24)17(26)21-11(16(19)25)5-6-30(4,28)29/h7,9,11-15,20,23-24H,5-6,8H2,1-4H3,(H2,19,25)(H,21,26)(H,22,27)/t11-,12+,13+,14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.4249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.541 g/mol | logS: -1.16596 | SlogP: -2.8281 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0670753 | Sterimol/B1: 3.44324 | Sterimol/B2: 4.49893 | Sterimol/B3: 4.88104 | |||
| Sterimol/B4: 7.34722 | Sterimol/L: 19.037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.311 | Positive charged surface: 486.745 | Negative charged surface: 239.566 | Volume: 404 | |||
| Hydrophobic surface: 373.948 | Hydrophilic surface: 352.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.