 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N1CN(C(C)C)C(SC1)=S) c1ccccc1 |
| InChI: | InChI=1/C22H28N4O4S3/c1-12(2)25-10-24(11-32-21(25)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(3,4)33-19(14)26/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,23,27)(H,29,30)/p-1/t14-,15+,16+,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.8266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.68 g/mol | logS: -6.37706 | SlogP: 1.0793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112465 | Sterimol/B1: 3.05458 | Sterimol/B2: 3.18175 | Sterimol/B3: 5.26583 | |||
| Sterimol/B4: 8.76871 | Sterimol/L: 17.8195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.883 | Positive charged surface: 351.348 | Negative charged surface: 339.743 | Volume: 454.5 | |||
| Hydrophobic surface: 393.533 | Hydrophilic surface: 329.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
