 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(OCC1(OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CC=C)(=O)(=O)N |
| InChI: | InChI=1/C13H17N6O6S/c1-2-3-13(4-24-26(15,22)23)9(21)8(20)12(25-13)19-6-18-7-10(14)16-5-17-11(7)19/h2,5-6,8-9,12,21H,1,3-4H2,(H2,14,16,17)(H2,15,22,23)/q-1/t8-,9+,12+,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=16.3684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.381 g/mol | logS: -2.37999 | SlogP: -1.2722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171365 | Sterimol/B1: 2.21917 | Sterimol/B2: 2.54217 | Sterimol/B3: 6.42822 | |||
| Sterimol/B4: 6.90332 | Sterimol/L: 15.8492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.219 | Positive charged surface: 349.235 | Negative charged surface: 216.985 | Volume: 312.25 | |||
| Hydrophobic surface: 190.03 | Hydrophilic surface: 376.189 | |||||
| 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: 1 | ||||
|
