 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1N=C(NCc2ccc(cc2)C(=O)NCC(CCCC)CC)c2c(N1)cccc2 |
| InChI: | InChI=1/C24H30N4OS/c1-3-5-8-17(4-2)15-26-23(29)19-13-11-18(12-14-19)16-25-22-20-9-6-7-10-21(20)27-24(30)28-22/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3,(H,26,29)(H2,25,27,28,30)/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.5554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.597 g/mol | logS: -7.97329 | SlogP: 5.146 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0353961 | Sterimol/B1: 3.49165 | Sterimol/B2: 3.69691 | Sterimol/B3: 4.88586 | |||
| Sterimol/B4: 7.19109 | Sterimol/L: 23.0437 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.803 | Positive charged surface: 478.836 | Negative charged surface: 302.967 | Volume: 426.375 | |||
| Hydrophobic surface: 567.494 | Hydrophilic surface: 214.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.