 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)c1nc(N)c2c3c(ncnc3N)n(c2n1)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C14H17N7O4S/c1-26-14-19-10(16)6-5-9(15)17-3-18-11(5)21(12(6)20-14)13-8(24)7(23)4(2-22)25-13/h3-4,7-8,13,22-24H,2H2,1H3,(H2,15,17,18)(H2,16,19,20)/t4-,7+,8-,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.4423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.401 g/mol | logS: -4.47476 | SlogP: -1.0322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0848884 | Sterimol/B1: 2.61391 | Sterimol/B2: 3.8083 | Sterimol/B3: 4.50766 | |||
| Sterimol/B4: 8.87156 | Sterimol/L: 14.7632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.634 | Positive charged surface: 409.104 | Negative charged surface: 162.675 | Volume: 311.625 | |||
| Hydrophobic surface: 212.021 | Hydrophilic surface: 370.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
