 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C=O)C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/p-1/t11-,13-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.2394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.404 g/mol | logS: -3.32413 | SlogP: -0.52763 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0518386 | Sterimol/B1: 2.707 | Sterimol/B2: 3.36579 | Sterimol/B3: 4.12152 | |||
| Sterimol/B4: 6.18055 | Sterimol/L: 17.4067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.415 | Positive charged surface: 317.181 | Negative charged surface: 251.234 | Volume: 309.875 | |||
| Hydrophobic surface: 355.565 | Hydrophilic surface: 212.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
