 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CC[NH+](CC3)C)C)C(c2nc1Nc1ccc(F )cc1)C)C |
| InChI: | InChI=1/C27H37FN4O2S/c1-16(25(34)32-13-11-31(4)12-14-32)20-9-10-27(3)15-21-23(17(2)22(27)24(20)33)30-26(35-21)29-19-7-5-18(28)6-8-19/h5-8,16-17,20,22,24,33H,9-15H2,1-4H3,(H,29,30)/p+1/t16-,17-,20+,22+,24-,27-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=113.538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.691 g/mol | logS: -5.07817 | SlogP: 3.07177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.089509 | Sterimol/B1: 2.11325 | Sterimol/B2: 4.51354 | Sterimol/B3: 6.22874 | |||
| Sterimol/B4: 7.17274 | Sterimol/L: 22.3146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.613 | Positive charged surface: 565.681 | Negative charged surface: 220.932 | Volume: 490.5 | |||
| Hydrophobic surface: 609.869 | Hydrophilic surface: 176.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
|
