 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C17H17N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-2,5-10,13-14H,3-4H2,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-17.3325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.463 g/mol | logS: -2.90793 | SlogP: 1.2147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134034 | Sterimol/B1: 3.24371 | Sterimol/B2: 3.31769 | Sterimol/B3: 5.14271 | |||
| Sterimol/B4: 6.88781 | Sterimol/L: 14.3978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.883 | Positive charged surface: 317.097 | Negative charged surface: 281.786 | Volume: 337.875 | |||
| Hydrophobic surface: 375.318 | Hydrophilic surface: 223.565 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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 | ||||
|
