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| SMILES: | S(CCCCC(=O)NCC(=O)NCC(=O)NCC(OCC)=O)c1ncnc2[nH]cnc12 |
| InChI: | InChI=1/C18H25N7O5S/c1-2-30-15(29)9-21-14(28)8-20-13(27)7-19-12(26)5-3-4-6-31-18-16-17(23-10-22-16)24-11-25-18/h10-11H,2-9H2,1H3,(H,19,26)(H,20,27)(H,21,28)(H,22,23,24,25) |
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Potential Energy Epot(MMFF94)=69.0695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.508 g/mol | logS: -4.34315 | SlogP: -0.473 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0037902 | Sterimol/B1: 2.37614 | Sterimol/B2: 2.38398 | Sterimol/B3: 4.05492 | |||
| Sterimol/B4: 4.3302 | Sterimol/L: 30.3972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.392 | Positive charged surface: 605.481 | Negative charged surface: 204.91 | Volume: 403.625 | |||
| Hydrophobic surface: 431.529 | Hydrophilic surface: 378.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.