 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC3N(CCC3)CC2)cc1 |
| InChI: | InChI=1/C18H22N6O2S2/c25-28(26,22-17-19-8-2-9-20-17)16-6-4-14(5-7-16)21-18(27)24-12-11-23-10-1-3-15(23)13-24/h2,4-9,15H,1,3,10-13H2,(H,21,27)(H,19,20,22)/t15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.7676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.546 g/mol | logS: -4.54133 | SlogP: 1.7542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455692 | Sterimol/B1: 2.51284 | Sterimol/B2: 3.1717 | Sterimol/B3: 3.85704 | |||
| Sterimol/B4: 7.86269 | Sterimol/L: 18.9758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.563 | Positive charged surface: 443.17 | Negative charged surface: 206.394 | Volume: 367.125 | |||
| Hydrophobic surface: 473.815 | Hydrophilic surface: 175.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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
