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| SMILES: | S(=O)(=O)(NC1=NCCC1)c1cc(NC(=O)c2n[nH]c3c2cccc3)ccc1 |
| InChI: | InChI=1/C18H17N5O3S/c24-18(17-14-7-1-2-8-15(14)21-22-17)20-12-5-3-6-13(11-12)27(25,26)23-16-9-4-10-19-16/h1-3,5-8,11H,4,9-10H2,(H,19,23)(H,20,24)(H,21,22) |
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Potential Energy Epot(MMFF94)=50.9167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.432 g/mol | logS: -4.54299 | SlogP: 2.2858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034116 | Sterimol/B1: 3.14791 | Sterimol/B2: 4.52447 | Sterimol/B3: 4.80379 | |||
| Sterimol/B4: 5.54844 | Sterimol/L: 17.9794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.209 | Positive charged surface: 359.02 | Negative charged surface: 253.441 | Volume: 332.75 | |||
| Hydrophobic surface: 430.004 | Hydrophilic surface: 188.205 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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