 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CC2NC(=O)NC2C1CCCCC(=O)N(Cc1cc(N(C(=O)CC)C2CC[NH+](CC2)CCc 2ccc(N)cc2)ccc1)C |
| InChI: | InChI=1/C34H48N6O3S/c1-3-31(41)40(27-16-19-39(20-17-27)18-15-24-11-13-26(35)14-12-24)28-8-6-7-25(21-28)22-38(2)32(42)10-5-4-9-30-33-29(23-44-30)36-34(43)37-33/h6-8,11-14,21,27,29-30,33H,3-5,9-10,15-20,22-23,35H2,1-2H3,(H2,36,37,43)/p+1/t29-,30-,33-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.4633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 621.871 g/mol | logS: -5.49696 | SlogP: 3.25237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359243 | Sterimol/B1: 2.11179 | Sterimol/B2: 3.01025 | Sterimol/B3: 6.72836 | |||
| Sterimol/B4: 12.7824 | Sterimol/L: 29.2209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1039.96 | Positive charged surface: 770.241 | Negative charged surface: 269.723 | Volume: 628.125 | |||
| Hydrophobic surface: 745.307 | Hydrophilic surface: 294.653 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
