 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(nc1Nc1ccccc1)C(CC(=O)NC(CC(C)C)CO)C1(C(C2)C(CO)(C)C(O) CC1)C |
| InChI: | InChI=1/C28H41N3O4S/c1-17(2)12-19(15-32)29-24(35)13-20-25-21(36-26(31-25)30-18-8-6-5-7-9-18)14-22-27(20,3)11-10-23(34)28(22,4)16-33/h5-9,17,19-20,22-23,32-34H,10-16H2,1-4H3,(H,29,35)(H,30,31)/t19-,20-,22+,23-,27+,28+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=221.1 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.719 g/mol | logS: -5.38052 | SlogP: 4.21547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0853544 | Sterimol/B1: 1.969 | Sterimol/B2: 3.49425 | Sterimol/B3: 5.49946 | |||
| Sterimol/B4: 13.3453 | Sterimol/L: 16.6399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.069 | Positive charged surface: 548.437 | Negative charged surface: 238.632 | Volume: 497.75 | |||
| Hydrophobic surface: 549.436 | Hydrophilic surface: 237.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.