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| SMILES: | S(=O)(=O)(NC(CC)C(=O)[O-])c1cc2c(-c3c(cc(S(=O)(=O)NC(CC)C(=O )[O-])cc3)C2=O)cc1 |
| InChI: | InChI=1/C21H22N2O9S2/c1-3-17(20(25)26)22-33(29,30)11-5-7-13-14-8-6-12(10-16(14)19(24)15(13)9-11)34(31,32)23-18(4-2)21(27)28/h5-10,17-18,22-23H,3-4H2,1-2H3,(H,25,26)(H,27,28)/p-2/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.9678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.528 g/mol | logS: -5.48507 | SlogP: -1.4884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693403 | Sterimol/B1: 2.41563 | Sterimol/B2: 4.63754 | Sterimol/B3: 5.11147 | |||
| Sterimol/B4: 6.48028 | Sterimol/L: 20.0521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.086 | Positive charged surface: 321.976 | Negative charged surface: 367.474 | Volume: 412 | |||
| Hydrophobic surface: 348.709 | Hydrophilic surface: 348.377 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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