 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1NC(=O)/C(=C\Nc2ccccc2C(=O)[O-])/C(=O)N1CCC=1CCCCC=1 |
| InChI: | InChI=1/C20H21N3O4S/c24-17-15(12-21-16-9-5-4-8-14(16)19(26)27)18(25)23(20(28)22-17)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,21H,1-3,7,10-11H2,(H,26,27)(H,22,24,28)/p-1/b15-12+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=17.8813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.463 g/mol | logS: -5.74524 | SlogP: 1.4797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0248455 | Sterimol/B1: 2.93657 | Sterimol/B2: 3.05573 | Sterimol/B3: 3.12092 | |||
| Sterimol/B4: 8.73976 | Sterimol/L: 18.9537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.126 | Positive charged surface: 365.028 | Negative charged surface: 289.098 | Volume: 367 | |||
| Hydrophobic surface: 409.58 | Hydrophilic surface: 244.546 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
