 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]C(C(=O)NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C20H25N3O3S/c1-14(22-13-15-9-11-17(12-10-15)27(21,25)26)20(24)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,14,19,22H,4,6,8,13H2,1H3,(H3,21,23,24,25,26)/t14-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.6392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.504 g/mol | logS: -4.52053 | SlogP: 1.66577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426047 | Sterimol/B1: 2.70077 | Sterimol/B2: 2.90839 | Sterimol/B3: 5.24956 | |||
| Sterimol/B4: 7.11009 | Sterimol/L: 20.4148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.578 | Positive charged surface: 380.818 | Negative charged surface: 282.76 | Volume: 369.375 | |||
| Hydrophobic surface: 490.49 | Hydrophilic surface: 173.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 1 | |||
| 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 | ||||
|
