 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCCC(NCNC(=O)C1C(=O)C2(O)C(CC3C(=C2O)C(=O)c2c(cccc2O)C3(O)C) C(N(C)C)C1=O)C(O)=O |
| InChI: | InChI=1/C27H33N3O10S/c1-26(39)11-5-4-6-15(31)16(11)20(32)17-12(26)9-13-19(30(2)3)21(33)18(23(35)27(13,40)22(17)34)24(36)29-10-28-14(7-8-41)25(37)38/h4-6,12-14,18-19,28,31,34,39-41H,7-10H2,1-3H3,(H,29,36)(H,37,38)/t12-,13-,14-,18+,19-,26+,27+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=168.347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.638 g/mol | logS: -3.04227 | SlogP: -0.5786 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0680621 | Sterimol/B1: 2.72236 | Sterimol/B2: 4.96658 | Sterimol/B3: 5.87433 | |||
| Sterimol/B4: 6.74281 | Sterimol/L: 22.3984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.968 | Positive charged surface: 545.441 | Negative charged surface: 269.526 | Volume: 507.625 | |||
| Hydrophobic surface: 440.105 | Hydrophilic surface: 374.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
