 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1c(cc(cc1C)C)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H25N3O3S/c1-15-13-16(2)21(17(3)14-15)25-23(27)19-9-6-12-26(19)30(28,29)20-10-4-7-18-8-5-11-24-22(18)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3,(H,25,27)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=119.089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -5.23065 | SlogP: 3.95186 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0650294 | Sterimol/B1: 3.38228 | Sterimol/B2: 4.34642 | Sterimol/B3: 4.56901 | |||
| Sterimol/B4: 7.30164 | Sterimol/L: 18.174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.704 | Positive charged surface: 402.089 | Negative charged surface: 244.336 | Volume: 397.375 | |||
| Hydrophobic surface: 585.415 | Hydrophilic surface: 66.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.