 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C18H29N3O3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-20-11-10-15-6-8-16(9-7-15)25(19,23)24/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3,(H,21,22)(H2,19,23,24)/p+1/t13-,14-,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=24.0155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.522 g/mol | logS: -3.74977 | SlogP: 0.38077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315611 | Sterimol/B1: 2.44077 | Sterimol/B2: 2.8279 | Sterimol/B3: 4.52732 | |||
| Sterimol/B4: 5.87712 | Sterimol/L: 21.7792 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.267 | Positive charged surface: 459.445 | Negative charged surface: 214.822 | Volume: 363.375 | |||
| Hydrophobic surface: 437.369 | Hydrophilic surface: 236.898 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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
