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| SMILES: | S(Cc1ccccc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)[O-] |
| InChI: | InChI=1/C21H24N2O5S/c1-15(22-21(27)28-12-16-8-4-2-5-9-16)19(24)23-18(20(25)26)14-29-13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t15-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.3056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -5.12368 | SlogP: 2.0022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0819084 | Sterimol/B1: 2.34098 | Sterimol/B2: 5.45071 | Sterimol/B3: 5.93554 | |||
| Sterimol/B4: 8.63715 | Sterimol/L: 17.3528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.249 | Positive charged surface: 409.712 | Negative charged surface: 323.536 | Volume: 392.25 | |||
| Hydrophobic surface: 522.583 | Hydrophilic surface: 210.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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