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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c2 ccccc2)cc1 |
| InChI: | InChI=1/C15H17N2O8S3/c16-26(18,19)13-8-6-12(7-9-13)17-15(28(23,24)25)10-14(27(20,21)22)11-4-2-1-3-5-11/h1-9,14-15,17H,10H2,(H3-,16,18,19,20,21,22,23,24,25)/q-1/p-2/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.559 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.489 g/mol | logS: -3.46688 | SlogP: 0.7135 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120185 | Sterimol/B1: 2.3929 | Sterimol/B2: 2.88343 | Sterimol/B3: 5.87403 | |||
| Sterimol/B4: 8.20725 | Sterimol/L: 16.7517 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.729 | Positive charged surface: 205.019 | Negative charged surface: 398.71 | Volume: 340.25 | |||
| Hydrophobic surface: 310.597 | Hydrophilic surface: 293.132 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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