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| SMILES: | S=C(NC1C2OCC(Nc3nc(ccn3)-c3ccc(OC)cc3)C2OC1)Nc1cc(OC)cc(OC)c 1 |
| InChI: | InChI=1/C26H29N5O5S/c1-32-17-6-4-15(5-7-17)20-8-9-27-25(29-20)30-21-13-35-24-22(14-36-23(21)24)31-26(37)28-16-10-18(33-2)12-19(11-16)34-3/h4-12,21-24H,13-14H2,1-3H3,(H,27,29,30)(H2,28,31,37)/t21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=167.392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.614 g/mol | logS: -6.86951 | SlogP: 3.1027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0195311 | Sterimol/B1: 2.90354 | Sterimol/B2: 3.10401 | Sterimol/B3: 4.58971 | |||
| Sterimol/B4: 7.09081 | Sterimol/L: 27.4645 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.873 | Positive charged surface: 637.353 | Negative charged surface: 207.625 | Volume: 479.625 | |||
| Hydrophobic surface: 665.862 | Hydrophilic surface: 184.011 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.