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| SMILES: | S(OCC1OC(N2C=CC(=O)NC2=O)C2OC(OC12)(C)C)(=O)(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C19H22N2O8S/c1-11-4-6-12(7-5-11)30(24,25)26-10-13-15-16(29-19(2,3)28-15)17(27-13)21-9-8-14(22)20-18(21)23/h4-9,13,15-17H,10H2,1-3H3,(H,20,22,23)/t13-,15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.457 g/mol | logS: -4.28728 | SlogP: 1.01082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157058 | Sterimol/B1: 3.19138 | Sterimol/B2: 3.96992 | Sterimol/B3: 6.45831 | |||
| Sterimol/B4: 6.6442 | Sterimol/L: 16.501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.357 | Positive charged surface: 349.587 | Negative charged surface: 292.771 | Volume: 366.5 | |||
| Hydrophobic surface: 404.836 | Hydrophilic surface: 237.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.