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| SMILES: | S(=O)(=O)(N)c1ccc(-n2c3nc4c(nc3c(C(=O)NCC3OCCC3)c2N)cccc4)cc 1 |
| 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,3-4,11-12,23H2,(H,25,29)(H2,24,30,31)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.522 g/mol | logS: -5.47017 | SlogP: 1.7121 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638348 | Sterimol/B1: 2.47508 | Sterimol/B2: 4.26739 | Sterimol/B3: 4.2992 | |||
| Sterimol/B4: 11.4129 | Sterimol/L: 19.7554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.909 | Positive charged surface: 458.105 | Negative charged surface: 291.804 | Volume: 407 | |||
| Hydrophobic surface: 485.997 | Hydrophilic surface: 263.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules
