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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCC2OCCC2)c1N)cccc 3 |
| InChI: | InChI=1/C23H24N6O4S/c24-21-19(23(30)26-12-15-4-3-11-33-15)20-22(28-18-6-2-1-5-17(18)27-20)29(21)13-14-7-9-16(10-8-14)34(25,31)32/h1-2,5-10,15H,3-4,11-13,24H2,(H,26,30)(H2,25,31,32)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.7774 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.549 g/mol | logS: -5.41421 | SlogP: 2.0376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0611237 | Sterimol/B1: 2.45764 | Sterimol/B2: 3.53025 | Sterimol/B3: 4.69182 | |||
| Sterimol/B4: 11.4176 | Sterimol/L: 19.8351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.206 | Positive charged surface: 469.584 | Negative charged surface: 289.622 | Volume: 426.25 | |||
| Hydrophobic surface: 497.226 | Hydrophilic surface: 261.98 | |||||
| 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
