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| SMILES: | s1c2c([n+](CCCS(=O)(=O)[O-])c1\C=C\1/Sc3c(N/1CCCS(=O)(=O)[O- ])cccc3)cccc2 |
| InChI: | InChI=1/C21H22N2O6S4/c24-32(25,26)13-5-11-22-16-7-1-3-9-18(16)30-20(22)15-21-23(12-6-14-33(27,28)29)17-8-2-4-10-19(17)31-21/h1-4,7-10,15H,5-6,11-14H2,(H-,24,25,26,27,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=66.077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.671 g/mol | logS: -5.25628 | SlogP: 3.2365 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173494 | Sterimol/B1: 4.6664 | Sterimol/B2: 4.85227 | Sterimol/B3: 5.16734 | |||
| Sterimol/B4: 8.6507 | Sterimol/L: 16.2964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.474 | Positive charged surface: 316.706 | Negative charged surface: 429.768 | Volume: 431.375 | |||
| Hydrophobic surface: 469.612 | Hydrophilic surface: 276.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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