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| SMILES: | s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(CSc3nnnn3C)=C(N2C1=O)C(=O) [O-] |
| InChI: | InChI=1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 510.56 g/mol | logS: -4.77127 | SlogP: -1.8453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0932266 | Sterimol/B1: 3.47346 | Sterimol/B2: 5.40204 | Sterimol/B3: 5.51087 | |||
| Sterimol/B4: 5.68593 | Sterimol/L: 18.6415 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.614 | Positive charged surface: 320.907 | Negative charged surface: 283.915 | Volume: 400.5 | |||
| Hydrophobic surface: 372.772 | Hydrophilic surface: 303.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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