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| SMILES: | S=C1NC(=O)C(\C=N\c2ccc(cc2)C(O)=O)=C(O)N1CCC=1CCCCC=1 |
| InChI: | InChI=1/C20H21N3O4S/c24-17-16(12-21-15-8-6-14(7-9-15)19(26)27)18(25)23(20(28)22-17)11-10-13-4-2-1-3-5-13/h4,6-9,12,25H,1-3,5,10-11H2,(H,26,27)(H,22,24,28)/b21-12+ |
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Potential Energy Epot(MMFF94)=55.4986 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.471 g/mol | logS: -5.63977 | SlogP: 3.4639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0269591 | Sterimol/B1: 2.24581 | Sterimol/B2: 4.2028 | Sterimol/B3: 5.03221 | |||
| Sterimol/B4: 5.73314 | Sterimol/L: 20.1711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.275 | Positive charged surface: 406.877 | Negative charged surface: 250.399 | Volume: 364.25 | |||
| Hydrophobic surface: 383.012 | Hydrophilic surface: 274.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
