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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC1CCN(CC1)Cc1 ccccc1 |
| InChI: | InChI=1/C30H35N5O3S/c1-21-7-9-23(10-8-21)29(38)35(26-11-12-26)19-28(37)33-30-32-25(20-39-30)17-27(36)31-24-13-15-34(16-14-24)18-22-5-3-2-4-6-22/h2-10,20,24,26H,11-19H2,1H3,(H,31,36)(H,32,33,37) |
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Potential Energy Epot(MMFF94)=205.711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 545.708 g/mol | logS: -6.49781 | SlogP: 4.28449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.094019 | Sterimol/B1: 2.28768 | Sterimol/B2: 2.49802 | Sterimol/B3: 8.72914 | |||
| Sterimol/B4: 9.82358 | Sterimol/L: 21.85 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 920.393 | Positive charged surface: 593.092 | Negative charged surface: 327.302 | Volume: 524 | |||
| Hydrophobic surface: 760.356 | Hydrophilic surface: 160.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
