 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(N(C(=O)C1Oc2c(OC1)cccc2)c1ccc(cc1)C(OC)=O)C(=O)NC1C CCCC1 |
| InChI: | InChI=1/C29H30N2O6S/c1-35-29(34)19-13-15-21(16-14-19)31(28(33)24-18-36-22-10-5-6-11-23(22)37-24)26(25-12-7-17-38-25)27(32)30-20-8-3-2-4-9-20/h5-7,10-17,20,24,26H,2-4,8-9,18H2,1H3,(H,30,32)/t24-,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=204.829 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: 0.183335 | Sterimol/B1: 2.38841 | Sterimol/B2: 2.64403 | Sterimol/B3: 8.38049 | |||
| Sterimol/B4: 13.6697 | Sterimol/L: 18.3857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.489 | Positive charged surface: 513.152 | Negative charged surface: 299.337 | Volume: 490 | |||
| Hydrophobic surface: 714.145 | Hydrophilic surface: 98.344 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.