 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SC=1NC(=O)c2c3c(ncnc3N)n(c2N=1)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C13H14N6O5S/c14-8-4-5-10(17-13(25)18-11(5)23)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,23,25)/t3-,6+,7-,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.6628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.358 g/mol | logS: -3.46769 | SlogP: -1.6188 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072936 | Sterimol/B1: 2.49061 | Sterimol/B2: 3.12941 | Sterimol/B3: 3.60568 | |||
| Sterimol/B4: 9.09054 | Sterimol/L: 12.8539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.952 | Positive charged surface: 356.584 | Negative charged surface: 162.074 | Volume: 286.875 | |||
| Hydrophobic surface: 156.684 | Hydrophilic surface: 368.268 | |||||
| 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: no related molecules available.