 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C22H29N3O3S/c1-15-7-6-9-19(16(15)2)23-22(26)21-13-18(14-24(21)3)29(27,28)25-12-11-17-8-4-5-10-20(17)25/h4-5,8,10,13-16,19H,6-7,9,11-12H2,1-3H3,(H,23,26)/t15-,16-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.3919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.558 g/mol | logS: -4.13058 | SlogP: 3.69017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.090888 | Sterimol/B1: 3.12091 | Sterimol/B2: 4.8786 | Sterimol/B3: 5.84624 | |||
| Sterimol/B4: 7.92799 | Sterimol/L: 17.2141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.759 | Positive charged surface: 452.328 | Negative charged surface: 230.432 | Volume: 396.125 | |||
| Hydrophobic surface: 548.718 | Hydrophilic surface: 134.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.