 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(=O)[O-])=C(C1)COC(=O)C |
| InChI: | InChI=1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,13+,17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.9284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.423 g/mol | logS: -3.71202 | SlogP: -1.2511 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577774 | Sterimol/B1: 2.85503 | Sterimol/B2: 3.13114 | Sterimol/B3: 5.16828 | |||
| Sterimol/B4: 7.49626 | Sterimol/L: 19.3732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.149 | Positive charged surface: 314.63 | Negative charged surface: 316.686 | Volume: 350.375 | |||
| Hydrophobic surface: 357.741 | Hydrophilic surface: 302.408 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
