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| SMILES: | s1cccc1C(N(C(=O)C1Oc2c(OC1)cccc2)c1cc(ccc1)C(OC)=O)C(=O)NC1C CCCC1 |
| InChI: | InChI=1/C29H30N2O6S/c1-35-29(34)19-9-7-12-21(17-19)31(28(33)24-18-36-22-13-5-6-14-23(22)37-24)26(25-15-8-16-38-25)27(32)30-20-10-3-2-4-11-20/h5-9,12-17,20,24,26H,2-4,10-11,18H2,1H3,(H,30,32)/t24-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=325.014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.633 g/mol | logS: -7.12493 | SlogP: 4.9934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160549 | Sterimol/B1: 2.33741 | Sterimol/B2: 2.86904 | Sterimol/B3: 7.85719 | |||
| Sterimol/B4: 11.2517 | Sterimol/L: 18.678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.376 | Positive charged surface: 510.595 | Negative charged surface: 275.781 | Volume: 484.875 | |||
| Hydrophobic surface: 699.778 | Hydrophilic surface: 86.598 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.