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| SMILES: | S(C)C1C(OC(=O)c2ccccc2)C(OC1n1c2c(nc1)ncnc2NC(=O)c1ccccc1)CO C(=O)c1ccccc1 |
| InChI: | InChI=1/C32H27N5O6S/c1-44-26-25(43-32(40)22-15-9-4-10-16-22)23(17-41-31(39)21-13-7-3-8-14-21)42-30(26)37-19-35-27-24(37)28(34-18-33-27)36-29(38)20-11-5-2-6-12-20/h2-16,18-19,23,25-26,30H,17H2,1H3,(H,33,34,36,38)/t23-,25+,26+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=157.872 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 609.663 g/mol | logS: -9.16343 | SlogP: 4.8857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.200219 | Sterimol/B1: 3.98951 | Sterimol/B2: 4.54685 | Sterimol/B3: 7.71096 | |||
| Sterimol/B4: 11.5772 | Sterimol/L: 19.0125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 899.437 | Positive charged surface: 503.319 | Negative charged surface: 396.119 | Volume: 549.25 | |||
| Hydrophobic surface: 702.063 | Hydrophilic surface: 197.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.