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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)CCCC |
| InChI: | InChI=1/C20H22N2O5S/c1-2-3-11-21-15-9-10-17(13-6-4-7-14(18(13)15)19(21)23)28(26,27)22-12-5-8-16(22)20(24)25/h4,6-7,9-10,16H,2-3,5,8,11-12H2,1H3,(H,24,25)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.4121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.463 g/mol | logS: -5.24769 | SlogP: 1.5031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0792222 | Sterimol/B1: 3.8954 | Sterimol/B2: 3.89579 | Sterimol/B3: 4.34348 | |||
| Sterimol/B4: 7.25536 | Sterimol/L: 17.023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.959 | Positive charged surface: 356.921 | Negative charged surface: 240.387 | Volume: 357.5 | |||
| Hydrophobic surface: 427.164 | Hydrophilic surface: 176.795 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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