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| SMILES: | S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O -] |
| InChI: | InChI=1/C27H28N2O6S/c30-22-13-11-19(12-14-22)15-23(26(32)33)28-25(31)24(18-36-17-21-9-5-2-6-10-21)29-27(34)35-16-20-7-3-1-4-8-20/h1-14,23-24,30H,15-18H2,(H,28,31)(H,29,34)(H,32,33)/p-1/t23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.9728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.587 g/mol | logS: -6.26389 | SlogP: 2.93057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.217196 | Sterimol/B1: 4.65132 | Sterimol/B2: 4.94793 | Sterimol/B3: 6.71194 | |||
| Sterimol/B4: 11.4627 | Sterimol/L: 16.6259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.762 | Positive charged surface: 455.031 | Negative charged surface: 369.732 | Volume: 477.125 | |||
| Hydrophobic surface: 589.013 | Hydrophilic surface: 235.749 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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