 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(=O)([O-])[O-])(=O)[O-])C(O )C1[O-] |
| InChI: | InChI=1/C11H16N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/q-1/p-3/t4-,6+,7-,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.9539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.264 g/mol | logS: -2.44706 | SlogP: -4.5268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103681 | Sterimol/B1: 3.19636 | Sterimol/B2: 4.23374 | Sterimol/B3: 6.373 | |||
| Sterimol/B4: 6.7874 | Sterimol/L: 19.1869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.986 | Positive charged surface: 297.697 | Negative charged surface: 362.289 | Volume: 332.25 | |||
| Hydrophobic surface: 198.597 | Hydrophilic surface: 461.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 6 | 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 | ||||
|
