 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCC2OCCC2)c1 N)cccc3 |
| InChI: | InChI=1/C23H24N6O4S/c24-21-19(23(30)26-12-15-4-3-11-33-15)20-22(28-18-6-2-1-5-17(18)27-20)29(21)13-14-7-9-16(10-8-14)34(25,31)32/h1-2,5-10,15H,3-4,11-13H2,(H5,24,25,26,27,30,31,32)/p-1/t15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.1538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.541 g/mol | logS: -5.4386 | SlogP: 2.3618 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667932 | Sterimol/B1: 3.16023 | Sterimol/B2: 4.32824 | Sterimol/B3: 4.83661 | |||
| Sterimol/B4: 10.3556 | Sterimol/L: 20.0138 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.728 | Positive charged surface: 432.87 | Negative charged surface: 307.858 | Volume: 423.375 | |||
| Hydrophobic surface: 516.337 | Hydrophilic surface: 224.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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: 0 | ||||
|
