 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1cc2C3C(CC=C3)C(Nc2cc1)c1ccccc1[N+](=O)[O -] |
| InChI: | InChI=1/C18H16N3O4S/c19-26(24,25)11-8-9-16-15(10-11)12-5-3-6-13(12)18(20-16)14-4-1-2-7-17(14)21(22)23/h1-5,7-10,12-13,18,20H,6H2,(H-,19,24,25)/q-1/t12-,13-,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=89.3995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.409 g/mol | logS: -4.66181 | SlogP: 3.4884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152948 | Sterimol/B1: 2.13014 | Sterimol/B2: 2.28326 | Sterimol/B3: 6.05857 | |||
| Sterimol/B4: 7.93306 | Sterimol/L: 15.2445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.376 | Positive charged surface: 246.131 | Negative charged surface: 312.245 | Volume: 320.625 | |||
| Hydrophobic surface: 335.579 | Hydrophilic surface: 222.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 3 | Basic groups: 0 | |||
| 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 | ||||
|
