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| SMILES: | s1cc(nc1NC(=O)C(NC(=O)c1ccccc1)C(C)C)C[NH+]1CCCC1 |
| InChI: | InChI=1/C20H26N4O2S/c1-14(2)17(22-18(25)15-8-4-3-5-9-15)19(26)23-20-21-16(13-27-20)12-24-10-6-7-11-24/h3-5,8-9,13-14,17H,6-7,10-12H2,1-2H3,(H,22,25)(H,21,23,26)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.0668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.528 g/mol | logS: -4.28192 | SlogP: 1.9813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920897 | Sterimol/B1: 2.55879 | Sterimol/B2: 3.64953 | Sterimol/B3: 5.70325 | |||
| Sterimol/B4: 7.70498 | Sterimol/L: 19.6909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.801 | Positive charged surface: 456.636 | Negative charged surface: 233.165 | Volume: 381.875 | |||
| Hydrophobic surface: 552.289 | Hydrophilic surface: 137.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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