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| SMILES: | S1\C(=C/c2ccccc2)\C(=O)N(CCCCCC(=O)Nc2ccccc2C(=O)[O-])C1=S |
| InChI: | InChI=1/C23H22N2O4S2/c26-20(24-18-12-7-6-11-17(18)22(28)29)13-5-2-8-14-25-21(27)19(31-23(25)30)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,15H,2,5,8,13-14H2,(H,24,26)(H,28,29)/p-1/b19-15- |
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Potential Energy Epot(MMFF94)=35.6637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.563 g/mol | logS: -6.95146 | SlogP: 3.4504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0174867 | Sterimol/B1: 3.66031 | Sterimol/B2: 3.68118 | Sterimol/B3: 5.33622 | |||
| Sterimol/B4: 5.70375 | Sterimol/L: 24.1322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.065 | Positive charged surface: 391.862 | Negative charged surface: 367.203 | Volume: 415.375 | |||
| Hydrophobic surface: 513.466 | Hydrophilic surface: 245.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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