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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc 1 |
| InChI: | InChI=1/C13H13N4O5S2/c14-23(19,20)11-5-1-9(2-6-11)16-13(18)17-10-3-7-12(8-4-10)24(15,21)22/h1-8H,(H5-,14,15,16,17,18,19,20,21,22)/q-1/p-1 |
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Potential Energy Epot(MMFF94)=38.6819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.394 g/mol | logS: -3.75405 | SlogP: 1.2738 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0151269 | Sterimol/B1: 2.84846 | Sterimol/B2: 3.24962 | Sterimol/B3: 3.42589 | |||
| Sterimol/B4: 4.88377 | Sterimol/L: 19.0961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.67 | Positive charged surface: 224.213 | Negative charged surface: 340.457 | Volume: 290.625 | |||
| Hydrophobic surface: 298.787 | Hydrophilic surface: 265.883 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 1 | Acid groups: 6 | 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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