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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCc1ccc(S(=O)([O-])=[NH] )cc1 |
| InChI: | InChI=1/C24H25N3O4S2/c25-33(30,31)20-13-11-19(12-14-20)18-26-24(29)21-8-2-3-9-22(21)32-23(28)10-4-7-17-27-15-5-1-6-16-27/h1-3,5-6,8-9,11-16H,4,7,10,17-18H2,(H2-,25,26,29,30,31) |
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Potential Energy Epot(MMFF94)=72.6891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.613 g/mol | logS: -5.6499 | SlogP: 3.8977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0407186 | Sterimol/B1: 3.20851 | Sterimol/B2: 3.7147 | Sterimol/B3: 3.84027 | |||
| Sterimol/B4: 11.384 | Sterimol/L: 21.6128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.148 | Positive charged surface: 453.693 | Negative charged surface: 352.455 | Volume: 445.875 | |||
| Hydrophobic surface: 578.53 | Hydrophilic surface: 227.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 1 | |||
| 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: 0 | ||||
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