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| SMILES: | S1c2cc(ccc2-n2cc(nc12)-c1cc(OC)ccc1)C(=O)NCC1OCCC1 |
| InChI: | InChI=1/C22H21N3O3S/c1-27-16-5-2-4-14(10-16)18-13-25-19-8-7-15(11-20(19)29-22(25)24-18)21(26)23-12-17-6-3-9-28-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,23,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.494 g/mol | logS: -6.19947 | SlogP: 3.9213 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00758422 | Sterimol/B1: 3.02686 | Sterimol/B2: 3.23031 | Sterimol/B3: 4.59726 | |||
| Sterimol/B4: 5.69787 | Sterimol/L: 23.4694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.071 | Positive charged surface: 436.99 | Negative charged surface: 259.08 | Volume: 376.25 | |||
| Hydrophobic surface: 588.115 | Hydrophilic surface: 107.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.