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| SMILES: | s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCc1ccc(cc1)C)C |
| InChI: | InChI=1/C21H27N3O3S/c1-15-5-7-17(8-6-15)14-22-20(25)21(26)23-16(2)19(18-4-3-13-28-18)24-9-11-27-12-10-24/h3-8,13,16,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=84.2763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.539 g/mol | logS: -4.24426 | SlogP: 1.19572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0848946 | Sterimol/B1: 3.66606 | Sterimol/B2: 3.81403 | Sterimol/B3: 4.96265 | |||
| Sterimol/B4: 8.18133 | Sterimol/L: 18.7905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.578 | Positive charged surface: 459.022 | Negative charged surface: 238.556 | Volume: 398.625 | |||
| Hydrophobic surface: 570.507 | Hydrophilic surface: 127.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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