 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C11H14N5O5S/c1-22-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-18H,2H2,1H3,(H3,12,14,15,20)/q-1/t3-,5+,6+,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.6515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.329 g/mol | logS: -2.36032 | SlogP: -1.5602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141581 | Sterimol/B1: 2.56181 | Sterimol/B2: 3.96363 | Sterimol/B3: 4.02593 | |||
| Sterimol/B4: 9.69329 | Sterimol/L: 12.3595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.627 | Positive charged surface: 298.12 | Negative charged surface: 200.507 | Volume: 262.25 | |||
| Hydrophobic surface: 182.257 | Hydrophilic surface: 316.37 | |||||
| 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 | ||||
|
