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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C21H24N2O5S/c24-20(22-19(21(25)26)14-16-8-3-1-4-9-16)17-10-7-13-23(15-17)29(27,28)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,25,26)/p-1/t17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=48.6722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -3.86553 | SlogP: 0.56467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.253425 | Sterimol/B1: 2.32689 | Sterimol/B2: 2.90991 | Sterimol/B3: 6.63727 | |||
| Sterimol/B4: 8.07305 | Sterimol/L: 13.7401 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.333 | Positive charged surface: 329.422 | Negative charged surface: 285.911 | Volume: 382.25 | |||
| Hydrophobic surface: 449.017 | Hydrophilic surface: 166.316 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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