 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N)c1ccc(N2N(C(O)=C(CCCC)C2=O)c2ccc(S(=O)(=O)N)cc2) cc1 |
| InChI: | InChI=1/C19H22N4O6S2/c1-2-3-4-17-18(24)22(13-5-9-15(10-6-13)30(20,26)27)23(19(17)25)14-7-11-16(12-8-14)31(21,28)29/h5-12,24H,2-4H2,1H3,(H2,20,26,27)(H2,21,28,29) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.1976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.539 g/mol | logS: -5.47824 | SlogP: 1.7094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699411 | Sterimol/B1: 2.68859 | Sterimol/B2: 4.48846 | Sterimol/B3: 7.18605 | |||
| Sterimol/B4: 7.40046 | Sterimol/L: 17.2752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.723 | Positive charged surface: 390.83 | Negative charged surface: 305.893 | Volume: 389.5 | |||
| Hydrophobic surface: 352.004 | Hydrophilic surface: 344.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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 | ||||
|
