 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c(cc(C(=O)N)c1NC(=O)CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)-c1cc ccc1 |
| InChI: | InChI=1/C24H28N4O4S/c1-14-10-23(2,3)13-24(11-14)21(31)28(22(32)27-24)12-18(29)26-20-16(19(25)30)9-17(33-20)15-7-5-4-6-8-15/h4-9,14H,10-13H2,1-3H3,(H2,25,30)(H,26,29)(H,27,32)/t14-,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.5591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.578 g/mol | logS: -7.66003 | SlogP: 3.5893 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575783 | Sterimol/B1: 2.85207 | Sterimol/B2: 5.58035 | Sterimol/B3: 5.95483 | |||
| Sterimol/B4: 6.6197 | Sterimol/L: 19.0914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.415 | Positive charged surface: 441.413 | Negative charged surface: 283.002 | Volume: 430.25 | |||
| Hydrophobic surface: 466.704 | Hydrophilic surface: 257.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.