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| SMILES: | ClCSCC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C11H18ClN3O6S/c12-5-22-4-7(11(21)14-3-9(18)19)15-10(20)6(13)1-2-8(16)17/h6-7H,1-5,13H2,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.3663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.791 g/mol | logS: -1.66158 | SlogP: -4.5926 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0782819 | Sterimol/B1: 3.24785 | Sterimol/B2: 3.583 | Sterimol/B3: 4.87224 | |||
| Sterimol/B4: 7.28675 | Sterimol/L: 15.6869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.925 | Positive charged surface: 313.637 | Negative charged surface: 279.288 | Volume: 295 | |||
| Hydrophobic surface: 173.466 | Hydrophilic surface: 419.459 | |||||
| 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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