 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(SC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)C1C([O-])C(OC1CO)n1c2ncnc( N)c2nc1 |
| InChI: | InChI=1/C20H23N10O6S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(33)13(7(1-31)35-19)37-38-14-8(2-32)36-20(12(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H2,21,23,25)(H2,22,24,26)/q-1/t7-,8-,11+,12-,13+,14+,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.8531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.6 g/mol | logS: -4.9071 | SlogP: -0.9204 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0976154 | Sterimol/B1: 3.71335 | Sterimol/B2: 4.40076 | Sterimol/B3: 5.48596 | |||
| Sterimol/B4: 8.693 | Sterimol/L: 20.4851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.081 | Positive charged surface: 554.944 | Negative charged surface: 236.136 | Volume: 456.25 | |||
| Hydrophobic surface: 286.524 | Hydrophilic surface: 504.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
