 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C10H12N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16,19H,1H2,(H2,11,12,13)/q-1/t4-,6-,7-,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.304 g/mol | logS: -2.2252 | SlogP: -0.5088 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0849624 | Sterimol/B1: 2.57004 | Sterimol/B2: 2.77759 | Sterimol/B3: 4.56777 | |||
| Sterimol/B4: 6.48678 | Sterimol/L: 13.2692 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 456.633 | Positive charged surface: 284.156 | Negative charged surface: 172.477 | Volume: 233 | |||
| Hydrophobic surface: 161.154 | Hydrophilic surface: 295.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
