 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCc1nc2c(nc(nc2N)N)nc1)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-] |
| InChI: | InChI=1/C20H21N7O5S/c21-16-15-17(27-20(22)26-16)23-9-11(24-15)7-8-33-12-3-1-10(2-4-12)18(30)25-13(19(31)32)5-6-14(28)29/h1-4,9,13H,5-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/p-2/t13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.2122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.482 g/mol | logS: -4.92485 | SlogP: -1.70263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362675 | Sterimol/B1: 2.29123 | Sterimol/B2: 3.27159 | Sterimol/B3: 6.00157 | |||
| Sterimol/B4: 8.57942 | Sterimol/L: 20.6516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.102 | Positive charged surface: 431.782 | Negative charged surface: 319.32 | Volume: 404.5 | |||
| Hydrophobic surface: 287.005 | Hydrophilic surface: 464.097 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
