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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)NC(CCSC)C(=O)[O-])cc1 |
| InChI: | InChI=1/C12H17N3O5S2/c1-21-7-6-10(11(16)17)15-12(18)14-8-2-4-9(5-3-8)22(13,19)20/h2-5,10H,6-7H2,1H3,(H5,13,14,15,16,17,18,19,20)/p-2/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.1856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.4 g/mol | logS: -3.12913 | SlogP: -0.3487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502321 | Sterimol/B1: 2.36158 | Sterimol/B2: 2.67303 | Sterimol/B3: 3.76634 | |||
| Sterimol/B4: 9.13925 | Sterimol/L: 15.7196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.58 | Positive charged surface: 256.337 | Negative charged surface: 314.243 | Volume: 287.5 | |||
| Hydrophobic surface: 294.311 | Hydrophilic surface: 276.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 5 | 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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