 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1NC=Nc2n(cc(c12)C#N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H11N4O4S/c13-1-5-2-16(10-7(5)11(21)15-4-14-10)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-18H,3H2,(H,14,15,21)/q-1/t6-,8+,9+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.0719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.31 g/mol | logS: -1.97654 | SlogP: -0.556516 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116555 | Sterimol/B1: 3.78663 | Sterimol/B2: 4.16067 | Sterimol/B3: 4.53182 | |||
| Sterimol/B4: 6.13946 | Sterimol/L: 14.2483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.697 | Positive charged surface: 265.12 | Negative charged surface: 224.577 | Volume: 252.75 | |||
| Hydrophobic surface: 161.07 | Hydrophilic surface: 328.627 | |||||
| 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 | ||||
|
