 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC(=O)N1CC(NC(=O)C2CC2)CC1C(=O)[O-])CC(=O)N1CC(NC(=O)CSC)C C1C(=O)[O-] |
| InChI: | InChI=1/C21H30N4O8S2/c1-34-8-16(26)22-12-4-14(20(30)31)24(6-12)17(27)9-35-10-18(28)25-7-13(5-15(25)21(32)33)23-19(29)11-2-3-11/h11-15H,2-10H2,1H3,(H,22,26)(H,23,29)(H,30,31)(H,32,33)/p-2/t12-,13-,14-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.607 g/mol | logS: -3.57526 | SlogP: -3.8362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062207 | Sterimol/B1: 2.12906 | Sterimol/B2: 3.85285 | Sterimol/B3: 6.2335 | |||
| Sterimol/B4: 11.1545 | Sterimol/L: 19.1627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 852.776 | Positive charged surface: 472.376 | Negative charged surface: 380.4 | Volume: 464.5 | |||
| Hydrophobic surface: 434.614 | Hydrophilic surface: 418.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
