 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C13H18N5O4S/c1-2-3-23-11-7-10(16-13(14)17-11)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,14,16,17)/q-1/t6-,8+,9+,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.3435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.384 g/mol | logS: -3.18632 | SlogP: 0.0558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417732 | Sterimol/B1: 3.41785 | Sterimol/B2: 3.68252 | Sterimol/B3: 3.72259 | |||
| Sterimol/B4: 5.79442 | Sterimol/L: 17.736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.003 | Positive charged surface: 395.002 | Negative charged surface: 174.001 | Volume: 293.625 | |||
| Hydrophobic surface: 276.202 | Hydrophilic surface: 292.801 | |||||
| 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 | ||||
|
