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| SMILES: | S(=O)(=O)(NC1CCCc2c1cccc2)c1cc(C(=O)[O-])c(O)cc1 |
| InChI: | InChI=1/C17H17NO5S/c19-16-9-8-12(10-14(16)17(20)21)24(22,23)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,18-19H,3,5,7H2,(H,20,21)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=3.2231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.383 g/mol | logS: -3.75952 | SlogP: 1.20707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135951 | Sterimol/B1: 4.30473 | Sterimol/B2: 4.34744 | Sterimol/B3: 4.8712 | |||
| Sterimol/B4: 5.04432 | Sterimol/L: 15.0413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.379 | Positive charged surface: 269.377 | Negative charged surface: 268.002 | Volume: 301.375 | |||
| Hydrophobic surface: 346.184 | Hydrophilic surface: 191.195 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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