 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(O)=O)C(O)=O |
| InChI: | InChI=1/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.411 g/mol | logS: -3.02697 | SlogP: 0.69277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0661194 | Sterimol/B1: 2.19769 | Sterimol/B2: 3.52131 | Sterimol/B3: 4.13208 | |||
| Sterimol/B4: 6.03818 | Sterimol/L: 17.0978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.053 | Positive charged surface: 347.914 | Negative charged surface: 231.139 | Volume: 314.375 | |||
| Hydrophobic surface: 334.08 | Hydrophilic surface: 244.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
