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| SMILES: | S(=O)(=O)(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N) nc2)cc1 |
| InChI: | InChI=1/C18H20N8O6S/c19-15-14-16(25-18(20)24-15)22-8-10(23-14)7-21-9-1-3-11(4-2-9)33(31,32)26-12(17(29)30)5-6-13(27)28/h1-4,8,12,21,26H,5-7H2,(H,27,28)(H,29,30)(H4,19,20,22,24,25)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.4999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.458 g/mol | logS: -3.33029 | SlogP: -2.6104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0327899 | Sterimol/B1: 2.54378 | Sterimol/B2: 3.30745 | Sterimol/B3: 4.79256 | |||
| Sterimol/B4: 6.35591 | Sterimol/L: 23.3869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.225 | Positive charged surface: 412.282 | Negative charged surface: 300.943 | Volume: 388.875 | |||
| Hydrophobic surface: 238.503 | Hydrophilic surface: 474.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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