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| SMILES: | s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(=O)[O-])C2=O)cc1 |
| InChI: | InChI=1/C20H19N3O5S/c24-16(5-6-17(25)26)21-14-7-8-23-18(14)19(27)22-13-4-3-11(10-12(13)20(23)28)15-2-1-9-29-15/h1-4,9-10,14,18H,5-8H2,(H,21,24)(H,22,27)(H,25,26)/p-1/t14-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.0398 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.446 g/mol | logS: -4.36819 | SlogP: 0.5966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985713 | Sterimol/B1: 3.07984 | Sterimol/B2: 3.34059 | Sterimol/B3: 5.68477 | |||
| Sterimol/B4: 7.43499 | Sterimol/L: 19.8348 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.366 | Positive charged surface: 349.761 | Negative charged surface: 305.605 | Volume: 359.125 | |||
| Hydrophobic surface: 421.59 | Hydrophilic surface: 233.776 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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