 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(=O)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CC1OCCC1 |
| InChI: | InChI=1/C23H31N3O3S/c1-16(2)22(27)24-18-9-10-20(25(3)4)17(13-18)14-26(15-19-7-5-11-29-19)23(28)21-8-6-12-30-21/h6,8-10,12-13,16,19H,5,7,11,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=230.667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.585 g/mol | logS: -4.23501 | SlogP: 4.4964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100138 | Sterimol/B1: 3.40102 | Sterimol/B2: 3.58466 | Sterimol/B3: 5.48165 | |||
| Sterimol/B4: 8.63078 | Sterimol/L: 17.513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.726 | Positive charged surface: 507.215 | Negative charged surface: 180.511 | Volume: 420.5 | |||
| Hydrophobic surface: 593.205 | Hydrophilic surface: 94.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.