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| SMILES: | S1CC(N(C(=O)C)C1c1cccc(CC=C)c1O)C(=O)[O-] |
| InChI: | InChI=1/C15H17NO4S/c1-3-5-10-6-4-7-11(13(10)18)14-16(9(2)17)12(8-21-14)15(19)20/h3-4,6-7,12,14,18H,1,5,8H2,2H3,(H,19,20)/p-1/t12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.6677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.362 g/mol | logS: -3.50633 | SlogP: 0.92857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137094 | Sterimol/B1: 2.48423 | Sterimol/B2: 3.18066 | Sterimol/B3: 4.57594 | |||
| Sterimol/B4: 6.20566 | Sterimol/L: 15.0519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.57 | Positive charged surface: 262.883 | Negative charged surface: 242.687 | Volume: 281.5 | |||
| Hydrophobic surface: 294.351 | Hydrophilic surface: 211.219 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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