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| SMILES: | S(SCC(NC(OCc1ccccc1)=O)C(=O)[O-])CC(NC(=O)C[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C16H21N3O7S2/c17-6-13(20)18-11(14(21)22)8-27-28-9-12(15(23)24)19-16(25)26-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/p-1/t11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=19.6835 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.482 g/mol | logS: -4.05563 | SlogP: -2.8443 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.044037 | Sterimol/B1: 2.78589 | Sterimol/B2: 3.0756 | Sterimol/B3: 4.58374 | |||
| Sterimol/B4: 9.04345 | Sterimol/L: 19.8532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.247 | Positive charged surface: 387.116 | Negative charged surface: 310.131 | Volume: 365.125 | |||
| Hydrophobic surface: 326.325 | Hydrophilic surface: 370.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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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