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| SMILES: | SCC(NC(=O)CCNC(=O)C(O)C(CO)(C)C)C(=O)[O-] |
| InChI: | InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.8315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.374 g/mol | logS: -1.26258 | SlogP: -2.9634 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0636289 | Sterimol/B1: 2.49177 | Sterimol/B2: 4.31144 | Sterimol/B3: 4.35859 | |||
| Sterimol/B4: 4.56518 | Sterimol/L: 15.8731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.502 | Positive charged surface: 323.158 | Negative charged surface: 227.344 | Volume: 289.125 | |||
| Hydrophobic surface: 237.359 | Hydrophilic surface: 313.143 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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