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| SMILES: | S(CCC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C22H33N3O5S/c1-14(2)12-18(24-20(27)17(10-11-31-4)23-15(3)26)21(28)25-19(22(29)30)13-16-8-6-5-7-9-16/h5-9,14,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/p-1/t17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.7777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.58 g/mol | logS: -4.95434 | SlogP: 0.25247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.199342 | Sterimol/B1: 2.19466 | Sterimol/B2: 3.92515 | Sterimol/B3: 7.45546 | |||
| Sterimol/B4: 9.37816 | Sterimol/L: 16.0305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.912 | Positive charged surface: 453.194 | Negative charged surface: 311.718 | Volume: 440.75 | |||
| Hydrophobic surface: 514.115 | Hydrophilic surface: 250.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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