 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(C(=O)[O-])c1ccsc1 |
| InChI: | InChI=1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9-,12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.6746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.417 g/mol | logS: -3.52466 | SlogP: -2.1214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963282 | Sterimol/B1: 3.16382 | Sterimol/B2: 3.32782 | Sterimol/B3: 4.21293 | |||
| Sterimol/B4: 6.07242 | Sterimol/L: 15.8587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.457 | Positive charged surface: 197.072 | Negative charged surface: 322.855 | Volume: 313.5 | |||
| Hydrophobic surface: 294.189 | Hydrophilic surface: 261.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
