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| SMILES: | SCC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C18H24N2O4S/c1-12(11-25)17(22)20-9-5-8-15(20)16(21)19-14(18(23)24)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/p-1/t12-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.2263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.458 g/mol | logS: -3.53988 | SlogP: 0.02067 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.184696 | Sterimol/B1: 2.87504 | Sterimol/B2: 4.68075 | Sterimol/B3: 4.8645 | |||
| Sterimol/B4: 7.00852 | Sterimol/L: 14.6903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.015 | Positive charged surface: 341.441 | Negative charged surface: 230.574 | Volume: 346 | |||
| Hydrophobic surface: 388.958 | Hydrophilic surface: 183.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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