 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(S(=O)(=O)[O-])CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O -] |
| InChI: | InChI=1/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/p-2/t5-,6-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-12.6499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.374 g/mol | logS: -1.39479 | SlogP: -6.3287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147547 | Sterimol/B1: 3.3013 | Sterimol/B2: 3.72959 | Sterimol/B3: 4.65278 | |||
| Sterimol/B4: 7.0961 | Sterimol/L: 16.3272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.496 | Positive charged surface: 249.271 | Negative charged surface: 296.225 | Volume: 287.625 | |||
| Hydrophobic surface: 160.45 | Hydrophilic surface: 385.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 7 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
