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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(OC(=O)c2ccccc2NCc2occc2)C)cc 1 |
| InChI: | InChI=1/C21H21N3O6S/c1-14(20(25)24-15-8-10-17(11-9-15)31(22,27)28)30-21(26)18-6-2-3-7-19(18)23-13-16-5-4-12-29-16/h2-12,14H,13H2,1H3,(H4,22,23,24,25,26,27,28)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.7842 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.472 g/mol | logS: -5.65718 | SlogP: 3.3137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.059171 | Sterimol/B1: 1.969 | Sterimol/B2: 6.45669 | Sterimol/B3: 6.55685 | |||
| Sterimol/B4: 6.94759 | Sterimol/L: 19.7545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.868 | Positive charged surface: 360.901 | Negative charged surface: 367.967 | Volume: 390.625 | |||
| Hydrophobic surface: 525.465 | Hydrophilic surface: 203.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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: 1 | ||||
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