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| SMILES: | S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C24H30N2O5S/c1-17(2)13-20(23(28)29)25-22(27)21(16-32-15-19-11-7-4-8-12-19)26-24(30)31-14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/p-1/t20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.7767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.571 g/mol | logS: -6.35589 | SlogP: 3.0284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069821 | Sterimol/B1: 2.58107 | Sterimol/B2: 4.65574 | Sterimol/B3: 6.83195 | |||
| Sterimol/B4: 9.93917 | Sterimol/L: 18.1479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.618 | Positive charged surface: 481.722 | Negative charged surface: 335.897 | Volume: 448.125 | |||
| Hydrophobic surface: 600.752 | Hydrophilic surface: 216.866 | |||||
| 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: 0 | ||||
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