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| SMILES: | S(=O)(=O)(Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C19H20N2O7S/c1-12-2-8-15(9-3-12)29(27,28)21-14-6-4-13(5-7-14)18(24)20-16(19(25)26)10-11-17(22)23/h2-9,16,21H,10-11H2,1H3,(H,20,24)(H,22,23)(H,25,26)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.2324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.442 g/mol | logS: -3.74214 | SlogP: 1.84362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120981 | Sterimol/B1: 2.47578 | Sterimol/B2: 2.56999 | Sterimol/B3: 6.43688 | |||
| Sterimol/B4: 7.5844 | Sterimol/L: 16.4556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.191 | Positive charged surface: 370.084 | Negative charged surface: 306.106 | Volume: 362.25 | |||
| Hydrophobic surface: 376.592 | Hydrophilic surface: 299.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
