 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1ccnc1NC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C18H17N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h1-2,5-10,13-14H,3-4H2,(H,20,23)(H,24,25)(H,19,21,22)/p-1/t13-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=15.6129 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.409 g/mol | logS: -3.21608 | SlogP: 1.6662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413363 | Sterimol/B1: 2.50609 | Sterimol/B2: 3.43607 | Sterimol/B3: 3.73274 | |||
| Sterimol/B4: 6.61433 | Sterimol/L: 18.7188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.718 | Positive charged surface: 332.235 | Negative charged surface: 266.483 | Volume: 327.625 | |||
| Hydrophobic surface: 411.021 | Hydrophilic surface: 187.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
