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| SMILES: | S(CCCCCC[NH3+])C1OC(CO)C(O)C(O)C1NC(=O)C |
| InChI: | InChI=1/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)21-14(11)22-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)/p+1/t10-,11-,12+,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.0206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.461 g/mol | logS: -0.80099 | SlogP: -1.5344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284976 | Sterimol/B1: 2.14939 | Sterimol/B2: 2.651 | Sterimol/B3: 3.50967 | |||
| Sterimol/B4: 10.0832 | Sterimol/L: 18.0326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.978 | Positive charged surface: 482.668 | Negative charged surface: 143.309 | Volume: 324.25 | |||
| Hydrophobic surface: 384.92 | Hydrophilic surface: 241.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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