 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1NC(=O)Nc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C10H11N4O5S/c15-1-3-5(16)6(17)9(19-3)14-2-11-4-7(14)12-10(18)13-8(4)20/h2-3,5-6,9,15-16H,1H2,(H2,12,13,18,20)/q-1/t3-,5+,6-,9-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.2429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.287 g/mol | logS: -1.7897 | SlogP: -1.1611 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696302 | Sterimol/B1: 2.35452 | Sterimol/B2: 3.02428 | Sterimol/B3: 3.55574 | |||
| Sterimol/B4: 6.5495 | Sterimol/L: 13.3838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.979 | Positive charged surface: 255.266 | Negative charged surface: 206.713 | Volume: 232.375 | |||
| Hydrophobic surface: 165.347 | Hydrophilic surface: 296.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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 | ||||
|
