 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CCC(C)C)C3 =O)cc1 |
| InChI: | InChI=1/C24H23N5O5S/c1-15(2)10-13-29-22(31)19-9-4-16(14-20(19)23(29)32)21(30)27-17-5-7-18(8-6-17)35(33,34)28-24-25-11-3-12-26-24/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,27,30)(H,25,26,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=41.8657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.544 g/mol | logS: -6.63058 | SlogP: 3.1718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0267424 | Sterimol/B1: 3.45274 | Sterimol/B2: 4.14576 | Sterimol/B3: 4.15702 | |||
| Sterimol/B4: 6.16076 | Sterimol/L: 23.738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.054 | Positive charged surface: 460.635 | Negative charged surface: 312.419 | Volume: 434.625 | |||
| Hydrophobic surface: 503.363 | Hydrophilic surface: 269.691 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.