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| SMILES: | S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(OC(C)C)cc1)C(=O)[O-] )C |
| InChI: | InChI=1/C24H28N2O5S/c1-16(2)31-19-11-9-17(10-12-19)15-21(26-22(27)18-7-5-4-6-8-18)23(28)25-20(24(29)30)13-14-32-3/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/p-1/b21-15-/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.6712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.555 g/mol | logS: -6.19759 | SlogP: 2.2325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118237 | Sterimol/B1: 4.85168 | Sterimol/B2: 5.33291 | Sterimol/B3: 6.05852 | |||
| Sterimol/B4: 6.97055 | Sterimol/L: 18.9896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.368 | Positive charged surface: 431.874 | Negative charged surface: 340.494 | Volume: 438.375 | |||
| Hydrophobic surface: 561.398 | Hydrophilic surface: 210.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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