 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCCC(=O)[O-])c1ccc(cc1)C(=O)NC(CCC(=O) [O-])C(=O)[O-] |
| InChI: | InChI=1/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/p-3/t14-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.5981 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.473 g/mol | logS: -2.904 | SlogP: -4.5257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128389 | Sterimol/B1: 3.06529 | Sterimol/B2: 3.47395 | Sterimol/B3: 6.73628 | |||
| Sterimol/B4: 8.36584 | Sterimol/L: 18.3053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.158 | Positive charged surface: 372.287 | Negative charged surface: 373.871 | Volume: 414.25 | |||
| Hydrophobic surface: 346.27 | Hydrophilic surface: 399.888 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
