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| SMILES: | S(=O)(=O)([O-])CNC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1 |
| InChI: | InChI=1/C16H18N8O4S/c1-24(7-10-6-19-14-12(21-10)13(17)22-16(18)23-14)11-4-2-9(3-5-11)15(25)20-8-29(26,27)28/h2-6H,7-8H2,1H3,(H,20,25)(H,26,27,28)(H4,17,18,19,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=81.2828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.43 g/mol | logS: -2.97069 | SlogP: -0.2805 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0549824 | Sterimol/B1: 2.37182 | Sterimol/B2: 3.22911 | Sterimol/B3: 4.32685 | |||
| Sterimol/B4: 8.03482 | Sterimol/L: 20.1325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.338 | Positive charged surface: 398.074 | Negative charged surface: 255.264 | Volume: 349.75 | |||
| Hydrophobic surface: 256.269 | Hydrophilic surface: 397.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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