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| SMILES: | S(C(CC(=O)[O-])C(=O)[O-])CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C16H19NO5S/c18-14(9-23-13(16(21)22)8-15(19)20)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-13H,3,5,7-9H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.0794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.38 g/mol | logS: -3.81825 | SlogP: -0.73263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612899 | Sterimol/B1: 2.51669 | Sterimol/B2: 3.1776 | Sterimol/B3: 3.45863 | |||
| Sterimol/B4: 7.78901 | Sterimol/L: 15.3895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.866 | Positive charged surface: 289.37 | Negative charged surface: 245.495 | Volume: 298.5 | |||
| Hydrophobic surface: 337.314 | Hydrophilic surface: 197.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| 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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