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| SMILES: | S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C20H22N2O5S/c23-19(21-18(20(24)25)15-7-3-1-4-8-15)16-9-11-17(12-10-16)28(26,27)22-13-5-2-6-14-22/h1,3-4,7-12,18H,2,5-6,13-14H2,(H,21,23)(H,24,25)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.19 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.463 g/mol | logS: -4.22291 | SlogP: 1.1777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0898632 | Sterimol/B1: 3.20232 | Sterimol/B2: 3.88753 | Sterimol/B3: 5.11658 | |||
| Sterimol/B4: 6.29315 | Sterimol/L: 17.4566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.99 | Positive charged surface: 356.798 | Negative charged surface: 288.191 | Volume: 364.375 | |||
| Hydrophobic surface: 467.85 | Hydrophilic surface: 177.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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