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| SMILES: | s1ccc(C(=O)N)c1NC(=O)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C14H16N2O4S/c15-11(17)8-3-4-21-13(8)16-12(18)9-6-1-2-7(5-6)10(9)14(19)20/h3-4,6-7,9-10H,1-2,5H2,(H2,15,17)(H,16,18)(H,19,20)/p-1/t6-,7+,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=43.483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.35 g/mol | logS: -3.56935 | SlogP: 0.1977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125311 | Sterimol/B1: 3.64364 | Sterimol/B2: 3.83322 | Sterimol/B3: 4.97134 | |||
| Sterimol/B4: 5.17246 | Sterimol/L: 13.2586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.898 | Positive charged surface: 275.856 | Negative charged surface: 217.042 | Volume: 266.125 | |||
| Hydrophobic surface: 308.17 | Hydrophilic surface: 184.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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