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| SMILES: | s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)C[NH+](CC)C1CCCCC1 |
| InChI: | InChI=1/C23H30N2O3S/c1-3-25(18-13-9-6-10-14-18)15-20(26)24-22-21(23(27)28-4-2)19(16-29-22)17-11-7-5-8-12-17/h5,7-8,11-12,16,18H,3-4,6,9-10,13-15H2,1-2H3,(H,24,26)/p+1 |
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Potential Energy Epot(MMFF94)=60.1103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.578 g/mol | logS: -6.35915 | SlogP: 3.7678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0675156 | Sterimol/B1: 2.1625 | Sterimol/B2: 2.6664 | Sterimol/B3: 5.56333 | |||
| Sterimol/B4: 9.20405 | Sterimol/L: 19.0377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.097 | Positive charged surface: 503.187 | Negative charged surface: 226.91 | Volume: 418.125 | |||
| Hydrophobic surface: 631.687 | Hydrophilic surface: 98.41 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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