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| SMILES: | SCC(=O)CNC(=O)C(NC(=O)C([NH3+])CC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C18H27N3O3S/c1-12(2)8-15(19)17(23)21-16(9-13-6-4-3-5-7-13)18(24)20-10-14(22)11-25/h3-7,12,15-16,25H,8-11,19H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.506 g/mol | logS: -4.31125 | SlogP: -0.01443 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0818031 | Sterimol/B1: 1.97788 | Sterimol/B2: 3.09934 | Sterimol/B3: 4.31875 | |||
| Sterimol/B4: 11.1021 | Sterimol/L: 17.5434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.413 | Positive charged surface: 442.092 | Negative charged surface: 228.321 | Volume: 368 | |||
| Hydrophobic surface: 428.444 | Hydrophilic surface: 241.969 | |||||
| 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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