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| SMILES: | S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1cc(C(=O)[O-])c(OC) cc1 |
| InChI: | InChI=1/C16H18N2O7S2/c1-25-15-7-6-13(10-14(15)16(19)20)27(23,24)18-9-8-11-2-4-12(5-3-11)26(17,21)22/h2-7,10,18H,8-9H2,1H3,(H3,17,19,20,21,22)/p-2 |
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Potential Energy Epot(MMFF94)=48.6402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.443 g/mol | logS: -3.58346 | SlogP: -0.44873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0670809 | Sterimol/B1: 2.93069 | Sterimol/B2: 3.08769 | Sterimol/B3: 4.49719 | |||
| Sterimol/B4: 7.90436 | Sterimol/L: 17.1744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.467 | Positive charged surface: 287.564 | Negative charged surface: 341.903 | Volume: 338.125 | |||
| Hydrophobic surface: 350.112 | Hydrophilic surface: 279.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 5 | 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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