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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCn1c2nc3c(nc2c(C(=O)NCC2OCCC2)c 1N)cccc3 |
| InChI: | InChI=1/C24H26N6O4S/c25-22-20(24(31)27-14-16-4-3-13-34-16)21-23(29-19-6-2-1-5-18(19)28-21)30(22)12-11-15-7-9-17(10-8-15)35(26,32)33/h1-2,5-10,16H,3-4,11-14H2,(H5,25,26,27,28,31,32,33)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.6963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.568 g/mol | logS: -5.50007 | SlogP: 2.55617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0363272 | Sterimol/B1: 2.48118 | Sterimol/B2: 3.74858 | Sterimol/B3: 3.84155 | |||
| Sterimol/B4: 12.5129 | Sterimol/L: 20.7976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.771 | Positive charged surface: 459.831 | Negative charged surface: 319.94 | Volume: 442.375 | |||
| Hydrophobic surface: 555.537 | Hydrophilic surface: 224.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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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