 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1ccc(cc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C18H20N5O4S/c1-9-2-4-10(5-3-9)7-28-16-12-15(21-18(19)22-16)23(8-20-12)17-14(26)13(25)11(6-24)27-17/h2-5,8,11,13-14,17,24-25H,6-7H2,1H3,(H2,19,21,22)/q-1/t11-,13+,14+,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.8054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.455 g/mol | logS: -4.89916 | SlogP: 1.42082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0399337 | Sterimol/B1: 2.52834 | Sterimol/B2: 3.86013 | Sterimol/B3: 3.88182 | |||
| Sterimol/B4: 7.7226 | Sterimol/L: 19.7666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.149 | Positive charged surface: 424.632 | Negative charged surface: 230.518 | Volume: 355.75 | |||
| Hydrophobic surface: 389.89 | Hydrophilic surface: 265.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
