 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C1CC(C)=C(CC1C(=O)[O-])C |
| InChI: | InChI=1/C18H24N2O5S/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(6-4-13)26(19,24)25/h3-6,15-16H,7-10H2,1-2H3,(H4,19,20,21,22,23,24,25)/p-2/t15-,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=23.2537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.449 g/mol | logS: -2.69203 | SlogP: 0.42937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0322774 | Sterimol/B1: 2.21326 | Sterimol/B2: 2.97418 | Sterimol/B3: 3.7859 | |||
| Sterimol/B4: 7.71912 | Sterimol/L: 19.6269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.881 | Positive charged surface: 343.324 | Negative charged surface: 286.557 | Volume: 342.75 | |||
| Hydrophobic surface: 424.946 | Hydrophilic surface: 204.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 5 | 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 | ||||
|
