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| SMILES: | S(=O)(=O)(NC12CC3CC(C1)CC(C2)C3)c1cc(ccc1)C(=O)[O-] |
| InChI: | InChI=1/C17H21NO4S/c19-16(20)14-2-1-3-15(7-14)23(21,22)18-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13,18H,4-6,8-10H2,(H,19,20)/p-1/t11-,12+,13-,17- |
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Potential Energy Epot(MMFF94)=33.3873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.416 g/mol | logS: -4.27919 | SlogP: 1.2972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234665 | Sterimol/B1: 2.70396 | Sterimol/B2: 3.67212 | Sterimol/B3: 5.57008 | |||
| Sterimol/B4: 6.0661 | Sterimol/L: 13.2666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.987 | Positive charged surface: 306.549 | Negative charged surface: 206.437 | Volume: 297 | |||
| Hydrophobic surface: 352.927 | Hydrophilic surface: 160.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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