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| SMILES: | S1CC(=C)C(=NC1C(NC(=O)Cc1sccc1)C=O)C(=O)[O-] |
| InChI: | InChI=1/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/p-1/t10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.2193 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.4 g/mol | logS: -3.64138 | SlogP: -0.20573 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.123805 | Sterimol/B1: 2.31437 | Sterimol/B2: 3.5973 | Sterimol/B3: 4.89483 | |||
| Sterimol/B4: 6.80993 | Sterimol/L: 14.9823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.036 | Positive charged surface: 245.887 | Negative charged surface: 290.149 | Volume: 289.25 | |||
| Hydrophobic surface: 297.879 | Hydrophilic surface: 238.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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