 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCO)C1OC(C(NC(=O)C2[NH+](CCC2)C)COC)(C)C(O)C(O)C1O |
| InChI: | InChI=1/C17H32N2O7S/c1-17(14(23)12(21)13(22)16(26-17)27-8-7-20)11(9-25-3)18-15(24)10-5-4-6-19(10)2/h10-14,16,20-23H,4-9H2,1-3H3,(H,18,24)/p+1/t10-,11+,12+,13-,14+,16-,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=109.02 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.524 g/mol | logS: -1.01277 | SlogP: -3.2821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.262515 | Sterimol/B1: 2.30502 | Sterimol/B2: 3.23073 | Sterimol/B3: 7.63104 | |||
| Sterimol/B4: 8.88646 | Sterimol/L: 14.477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.05 | Positive charged surface: 510.325 | Negative charged surface: 129.726 | Volume: 384.125 | |||
| Hydrophobic surface: 413.994 | Hydrophilic surface: 226.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
