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| SMILES: | S(=O)(=O)(NCc1ccc(cc1)C(=O)NCC1OCCC1)c1cc(OC)ccc1 |
| InChI: | InChI=1/C20H24N2O5S/c1-26-17-4-2-6-19(12-17)28(24,25)22-13-15-7-9-16(10-8-15)20(23)21-14-18-5-3-11-27-18/h2,4,6-10,12,18,22H,3,5,11,13-14H2,1H3,(H,21,23)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.5619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.487 g/mol | logS: -3.88229 | SlogP: 2.3489 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458849 | Sterimol/B1: 2.55692 | Sterimol/B2: 3.55553 | Sterimol/B3: 5.47121 | |||
| Sterimol/B4: 7.20596 | Sterimol/L: 21.8109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.696 | Positive charged surface: 453.499 | Negative charged surface: 246.197 | Volume: 371.625 | |||
| Hydrophobic surface: 554.57 | Hydrophilic surface: 145.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.