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| SMILES: | S(=O)([O-])(=[NH])c1ccc(-n2c3nc4c(nc3c(C(=O)NCC3OCCC3)c2N)cc cc4)cc1 |
| InChI: | InChI=1/C22H22N6O4S/c23-20-18(22(29)25-12-14-4-3-11-32-14)19-21(27-17-6-2-1-5-16(17)26-19)28(20)13-7-9-15(10-8-13)33(24,30)31/h1-2,5-10,14H,3-4,11-12H2,(H5,23,24,25,26,29,30,31)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.514 g/mol | logS: -5.49456 | SlogP: 2.0363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0254211 | Sterimol/B1: 2.75817 | Sterimol/B2: 2.79122 | Sterimol/B3: 3.65558 | |||
| Sterimol/B4: 9.89416 | Sterimol/L: 20.1038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.926 | Positive charged surface: 411.509 | Negative charged surface: 300.417 | Volume: 404.125 | |||
| Hydrophobic surface: 495.588 | Hydrophilic surface: 216.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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: 0 | ||||
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