 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC=C)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C13H16N5O5S/c1-2-3-24-13-15-6-9(16-12(14)17-10(6)22)18(13)11-8(21)7(20)5(4-19)23-11/h2,5,7-8,11,19-20H,1,3-4H2,(H3,14,16,17,22)/q-1/t5-,7+,8-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.1137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.367 g/mol | logS: -2.85655 | SlogP: -1.004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10376 | Sterimol/B1: 2.097 | Sterimol/B2: 3.60764 | Sterimol/B3: 4.17055 | |||
| Sterimol/B4: 8.99773 | Sterimol/L: 14.5322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.67 | Positive charged surface: 347.081 | Negative charged surface: 213.589 | Volume: 295.125 | |||
| Hydrophobic surface: 208.664 | Hydrophilic surface: 352.006 | |||||
| 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 | ||||
|
