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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc 1 |
| InChI: | InChI=1/C19H19N3O5S/c20-28(25,26)15-8-6-14(7-9-15)22-18(23)12-27-19(24)10-5-13-11-21-17-4-2-1-3-16(13)17/h1-4,6-9,11,21H,5,10,12H2,(H3,20,22,23,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=47.8141 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.435 g/mol | logS: -4.24733 | SlogP: 2.25397 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0375071 | Sterimol/B1: 2.32726 | Sterimol/B2: 2.44823 | Sterimol/B3: 5.18472 | |||
| Sterimol/B4: 6.12602 | Sterimol/L: 21.7265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.292 | Positive charged surface: 354.136 | Negative charged surface: 323.954 | Volume: 353.5 | |||
| Hydrophobic surface: 440.249 | Hydrophilic surface: 243.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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