 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(c1c2nonc2c([N+](=O)[O-])cc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1 [O-])N |
| InChI: | InChI=1/C16H13N8O7S/c17-16-19-13-10(18-4-23(13)15-12(27)11(26)6(3-25)30-15)14(20-16)32-7-2-1-5(24(28)29)8-9(7)22-31-21-8/h1-2,4,6,11-12,15,25-26H,3H2,(H2,17,19,20)/q-1/t6-,11+,12-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.0342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.395 g/mol | logS: -5.72608 | SlogP: 0.1493 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0776617 | Sterimol/B1: 2.54454 | Sterimol/B2: 3.69569 | Sterimol/B3: 5.58033 | |||
| Sterimol/B4: 6.22037 | Sterimol/L: 18.8109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.909 | Positive charged surface: 354.838 | Negative charged surface: 298.071 | Volume: 354.625 | |||
| Hydrophobic surface: 213.076 | Hydrophilic surface: 439.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
