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| SMILES: | S1c2c(N(CC(=O)Nc3sc4c(CCCC4)c3C(=O)[O-])C1=O)cccc2 |
| InChI: | InChI=1/C18H16N2O4S2/c21-14(9-20-11-6-2-4-8-13(11)26-18(20)24)19-16-15(17(22)23)10-5-1-3-7-12(10)25-16/h2,4,6,8H,1,3,5,7,9H2,(H,19,21)(H,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=38.1865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.46 g/mol | logS: -5.39157 | SlogP: 2.66114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104765 | Sterimol/B1: 2.56673 | Sterimol/B2: 3.83779 | Sterimol/B3: 4.79349 | |||
| Sterimol/B4: 7.58858 | Sterimol/L: 15.8751 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.173 | Positive charged surface: 309.273 | Negative charged surface: 273.9 | Volume: 331 | |||
| Hydrophobic surface: 379.098 | Hydrophilic surface: 204.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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