 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)c1cc(OC)c(cc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CCC(=O)[O-] |
| InChI: | InChI=1/C20H25N3O6S/c1-29-16-10-12(30-2)3-4-13(16)18(26)21-11-7-8-23-15(9-11)19(27)22-14(20(23)28)5-6-17(24)25/h3-4,10-11,14-15H,5-9H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)/p-1/t11-,14-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.493 g/mol | logS: -3.88314 | SlogP: -0.465 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0594571 | Sterimol/B1: 2.32348 | Sterimol/B2: 3.23246 | Sterimol/B3: 4.69322 | |||
| Sterimol/B4: 7.47107 | Sterimol/L: 21.8957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.143 | Positive charged surface: 430.878 | Negative charged surface: 276.265 | Volume: 390.25 | |||
| Hydrophobic surface: 429.768 | Hydrophilic surface: 277.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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 | ||||
|
