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| SMILES: | s1cccc1-c1nc2c(nc1Nc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])c ccc2 |
| InChI: | InChI=1/C24H20N4O5S/c29-20(30)12-11-18(24(32)33)28-23(31)14-7-9-15(10-8-14)25-22-21(19-6-3-13-34-19)26-16-4-1-2-5-17(16)27-22/h1-10,13,18H,11-12H2,(H,25,27)(H,28,31)(H,29,30)(H,32,33)/p-2/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=128.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.497 g/mol | logS: -5.37579 | SlogP: 1.4803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0569101 | Sterimol/B1: 2.69289 | Sterimol/B2: 4.34465 | Sterimol/B3: 4.44598 | |||
| Sterimol/B4: 10.6538 | Sterimol/L: 17.6494 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.691 | Positive charged surface: 354.782 | Negative charged surface: 395.909 | Volume: 418.75 | |||
| Hydrophobic surface: 497.812 | Hydrophilic surface: 252.879 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 0 | ||||
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