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| SMILES: | S(S(=O)(=O)[O-])CC(=O)NCCc1c2cc(OC)ccc2[nH]c1 |
| InChI: | InChI=1/C13H16N2O5S2/c1-20-10-2-3-12-11(6-10)9(7-15-12)4-5-14-13(16)8-21-22(17,18)19/h2-3,6-7,15H,4-5,8H2,1H3,(H,14,16)(H,17,18,19)/p-1 |
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Potential Energy Epot(MMFF94)=6.76466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.404 g/mol | logS: -3.12863 | SlogP: 1.02857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0348064 | Sterimol/B1: 2.57816 | Sterimol/B2: 3.13986 | Sterimol/B3: 3.59494 | |||
| Sterimol/B4: 7.92328 | Sterimol/L: 16.1881 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.168 | Positive charged surface: 299.601 | Negative charged surface: 247.947 | Volume: 286.375 | |||
| Hydrophobic surface: 320.295 | Hydrophilic surface: 231.873 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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