 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CN(CN(CCC)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(=O)[O-])c1ccc cc1 |
| InChI: | InChI=1/C22H26N4O4S3/c1-3-9-24-11-25(12-33-22(24)31)17(14-7-5-4-6-8-14)18(27)23-15-19(28)26-16(21(29)30)13(2)10-32-20(15)26/h4-8,15,17,20H,3,9-12H2,1-2H3,(H,23,27)(H,29,30)/p-1/t15-,17-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.7671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.664 g/mol | logS: -6.18552 | SlogP: 1.2077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0634644 | Sterimol/B1: 2.67133 | Sterimol/B2: 5.29504 | Sterimol/B3: 6.25987 | |||
| Sterimol/B4: 6.40229 | Sterimol/L: 19.3389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.515 | Positive charged surface: 364.144 | Negative charged surface: 364.576 | Volume: 451.25 | |||
| Hydrophobic surface: 438.435 | Hydrophilic surface: 322.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
