 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C1CCCCC1NS(=O)(=O)c1ccccc1)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C19H21NO4S2/c21-19(22)15-10-4-6-12-17(15)25-18-13-7-5-11-16(18)20-26(23,24)14-8-2-1-3-9-14/h1-4,6,8-10,12,16,18,20H,5,7,11,13H2,(H,21,22)/p-1/t16-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.0626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.504 g/mol | logS: -5.22437 | SlogP: 2.4319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127794 | Sterimol/B1: 4.20634 | Sterimol/B2: 4.61413 | Sterimol/B3: 4.83704 | |||
| Sterimol/B4: 5.49983 | Sterimol/L: 16.8946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.909 | Positive charged surface: 317.284 | Negative charged surface: 287.624 | Volume: 351 | |||
| Hydrophobic surface: 439.807 | Hydrophilic surface: 165.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
