 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(CC)C)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C19H28N2O5S/c1-4-14(3)17(19(23)24)20-18(22)15-9-11-21(12-10-15)27(25,26)16-7-5-13(2)6-8-16/h5-8,14-15,17H,4,9-12H2,1-3H3,(H,20,22)(H,23,24)/p-1/t14-,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.4436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -3.75605 | SlogP: 0.67652 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.085808 | Sterimol/B1: 3.16865 | Sterimol/B2: 3.85628 | Sterimol/B3: 5.15867 | |||
| Sterimol/B4: 6.59527 | Sterimol/L: 18.5858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.8 | Positive charged surface: 383.689 | Negative charged surface: 260.111 | Volume: 372.625 | |||
| Hydrophobic surface: 440.347 | Hydrophilic surface: 203.453 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 1 | ||||
|
