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| SMILES: | S=C1N=CNc2n(cnc12)CCCCC(=O)Nc1cc(C(=O)[O-])c(cc1)C(=O)[O-] |
| InChI: | InChI=1/C18H17N5O5S/c24-13(22-10-4-5-11(17(25)26)12(7-10)18(27)28)3-1-2-6-23-9-21-14-15(23)19-8-20-16(14)29/h4-5,7-9H,1-3,6H2,(H,22,24)(H,25,26)(H,27,28)(H,19,20,29)/p-2 |
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Potential Energy Epot(MMFF94)=91.2172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.414 g/mol | logS: -5.04501 | SlogP: -0.1852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.047596 | Sterimol/B1: 2.19627 | Sterimol/B2: 3.00096 | Sterimol/B3: 5.61848 | |||
| Sterimol/B4: 5.65662 | Sterimol/L: 21.8984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.468 | Positive charged surface: 335.883 | Negative charged surface: 332.585 | Volume: 353.875 | |||
| Hydrophobic surface: 302.656 | Hydrophilic surface: 365.812 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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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