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| SMILES: | S(C(C(=O)c1ccccc1)C(C(=O)N1CCCC1C(=O)[O-])C)C(=O)C |
| InChI: | InChI=1/C18H21NO5S/c1-11(17(22)19-10-6-9-14(19)18(23)24)16(25-12(2)20)15(21)13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,23,24)/p-1/t11-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.8089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.426 g/mol | logS: -4.03528 | SlogP: 0.8946 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.404224 | Sterimol/B1: 2.33611 | Sterimol/B2: 4.80763 | Sterimol/B3: 6.73014 | |||
| Sterimol/B4: 7.60884 | Sterimol/L: 13.7858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.006 | Positive charged surface: 314.051 | Negative charged surface: 244.955 | Volume: 336 | |||
| Hydrophobic surface: 401.294 | Hydrophilic surface: 157.712 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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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