 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)NCC2OCCC2)=NC=1N |
| InChI: | InChI=1/C16H19N5O4S2/c17-13-12(19-14(23)10-4-2-6-26-10)15(24)21-16(20-13)27-8-11(22)18-7-9-3-1-5-25-9/h2,4,6,9H,1,3,5,7-8H2,(H,18,22)(H,19,23)(H3,17,20,21,24)/t9-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.6076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.491 g/mol | logS: -4.44084 | SlogP: 0.1199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.021781 | Sterimol/B1: 2.9561 | Sterimol/B2: 3.20183 | Sterimol/B3: 4.16566 | |||
| Sterimol/B4: 5.81441 | Sterimol/L: 22.331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.65 | Positive charged surface: 415.921 | Negative charged surface: 258.729 | Volume: 347.375 | |||
| Hydrophobic surface: 402.67 | Hydrophilic surface: 271.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.