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| SMILES: | S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc2CCC(=O)Nc2cc1 |
| InChI: | InChI=1/C18H18N2O5S/c21-17-9-6-13-11-14(7-8-15(13)19-17)26(24,25)20-16(18(22)23)10-12-4-2-1-3-5-12/h1-5,7-8,11,16,20H,6,9-10H2,(H,19,21)(H,22,23)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.1908 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.409 g/mol | logS: -3.5764 | SlogP: 0.21074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115457 | Sterimol/B1: 2.80175 | Sterimol/B2: 3.29359 | Sterimol/B3: 5.93811 | |||
| Sterimol/B4: 6.06083 | Sterimol/L: 16.2899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.88 | Positive charged surface: 302.91 | Negative charged surface: 273.97 | Volume: 328.125 | |||
| Hydrophobic surface: 376.356 | Hydrophilic surface: 200.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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