 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(nc1NC(=[NH2+])N)CSCC/C(=N/S(=O)(=O)N)/N |
| InChI: | InChI=1/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-125.52 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.461 g/mol | logS: -2.86454 | SlogP: -1.9208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0281915 | Sterimol/B1: 2.42019 | Sterimol/B2: 3.08347 | Sterimol/B3: 3.3579 | |||
| Sterimol/B4: 7.09311 | Sterimol/L: 17.9967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.864 | Positive charged surface: 350.955 | Negative charged surface: 218.909 | Volume: 273.75 | |||
| Hydrophobic surface: 162.046 | Hydrophilic surface: 407.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
