 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC(CCCNC(=O)N)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2 |
| InChI: | InChI=1/C18H24N4O5S/c1-22(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)21-14(17(23)24)8-5-11-20-18(19)25/h3-4,6-7,9-10,14,21H,5,8,11H2,1-2H3,(H,23,24)(H3,19,20,25)/p-1/t14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.2108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.471 g/mol | logS: -3.80776 | SlogP: -0.2489 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.21614 | Sterimol/B1: 3.36259 | Sterimol/B2: 4.54427 | Sterimol/B3: 6.40299 | |||
| Sterimol/B4: 6.66695 | Sterimol/L: 14.3258 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.7 | Positive charged surface: 351.868 | Negative charged surface: 225.135 | Volume: 366.625 | |||
| Hydrophobic surface: 345.095 | Hydrophilic surface: 237.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
