 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C24H31N3O4S/c1-17(2)13-20(22(25)28)26-23(29)21(16-32-15-19-11-7-4-8-12-19)27-24(30)31-14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)/t20-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.5779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.595 g/mol | logS: -6.37816 | SlogP: 3.7638 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120224 | Sterimol/B1: 3.35608 | Sterimol/B2: 6.037 | Sterimol/B3: 6.65429 | |||
| Sterimol/B4: 10.8378 | Sterimol/L: 17.3262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.277 | Positive charged surface: 509.444 | Negative charged surface: 317.833 | Volume: 448.875 | |||
| Hydrophobic surface: 591.137 | Hydrophilic surface: 236.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.