 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1CC(NC(=O)C1N(CCC1NC(=O)NC(C)C)C(=O)C=C(C)C)C(=O)N |
| InChI: | InChI=1/C21H31N5O4S/c1-12(2)10-17(27)26-8-7-15(25-21(30)23-13(3)4)18(26)20(29)24-16(19(22)28)11-14-6-5-9-31-14/h5-6,9-10,13,15-16,18H,7-8,11H2,1-4H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16-,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.3104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.576 g/mol | logS: -3.92014 | SlogP: 0.90397 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.163728 | Sterimol/B1: 4.13987 | Sterimol/B2: 5.18498 | Sterimol/B3: 6.68548 | |||
| Sterimol/B4: 7.48114 | Sterimol/L: 17.6942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.676 | Positive charged surface: 491.437 | Negative charged surface: 265.239 | Volume: 427.5 | |||
| Hydrophobic surface: 551.699 | Hydrophilic surface: 204.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.