 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)CCC(=O)NC(C(O)c2ccccc2)C(OCC)= O)cc1 |
| InChI: | InChI=1/C21H25N3O7S/c1-2-31-21(28)19(20(27)14-6-4-3-5-7-14)24-18(26)13-12-17(25)23-15-8-10-16(11-9-15)32(22,29)30/h3-11,19-20,27H,2,12-13H2,1H3,(H4,22,23,24,25,26,29,30)/p-1/t19-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.8399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.503 g/mol | logS: -4.07512 | SlogP: 1.2539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382528 | Sterimol/B1: 2.29779 | Sterimol/B2: 3.70234 | Sterimol/B3: 4.65963 | |||
| Sterimol/B4: 7.78519 | Sterimol/L: 23.3218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.949 | Positive charged surface: 418.332 | Negative charged surface: 338.617 | Volume: 415.5 | |||
| Hydrophobic surface: 495.29 | Hydrophilic surface: 261.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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: 0 | ||||
|
