 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1ccccc1)C1=NN(C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)NC1=S |
| InChI: | InChI=1/C15H18N3O8PS2/c19-10-9(6-25-27(22,23)24)26-14(11(10)20)18-15(21)16-12(28)13(17-18)29-7-8-4-2-1-3-5-8/h1-5,9-11,14,19-20H,6-7H2,(H,16,21,28)(H2,22,23,24)/p-2/t9-,10+,11+,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.412 g/mol | logS: -4.13676 | SlogP: -1.9259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104525 | Sterimol/B1: 3.64218 | Sterimol/B2: 3.87085 | Sterimol/B3: 4.97711 | |||
| Sterimol/B4: 9.30224 | Sterimol/L: 14.9614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.885 | Positive charged surface: 283.319 | Negative charged surface: 366.567 | Volume: 356.25 | |||
| Hydrophobic surface: 282.486 | Hydrophilic surface: 367.399 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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 | ||||
|
