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| SMILES: | S(=O)(=O)(N(Cc1cc(OC)ccc1)Cc1ccccc1)c1ccc(S(=O)(=O)NCC2OCCC2 )cc1 |
| InChI: | InChI=1/C26H30N2O6S2/c1-33-23-10-5-9-22(17-23)20-28(19-21-7-3-2-4-8-21)36(31,32)26-14-12-25(13-15-26)35(29,30)27-18-24-11-6-16-34-24/h2-5,7-10,12-15,17,24,27H,6,11,16,18-20H2,1H3/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.4357 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.666 g/mol | logS: -5.41762 | SlogP: 4.0764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739723 | Sterimol/B1: 2.0613 | Sterimol/B2: 3.70781 | Sterimol/B3: 5.23358 | |||
| Sterimol/B4: 12.4983 | Sterimol/L: 19.9866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.915 | Positive charged surface: 495.247 | Negative charged surface: 298.668 | Volume: 480.875 | |||
| Hydrophobic surface: 632.307 | Hydrophilic surface: 161.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.