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| SMILES: | S(CCO)C1OC(C(NC(=O)C2[NH+](CCC2)C)COC)(C)C(O)C(O)C1O |
| InChI: | InChI=1/C17H32N2O7S/c1-17(14(23)12(21)13(22)16(26-17)27-8-7-20)11(9-25-3)18-15(24)10-5-4-6-19(10)2/h10-14,16,20-23H,4-9H2,1-3H3,(H,18,24)/p+1/t10-,11+,12+,13-,14+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.1345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.524 g/mol | logS: -1.01277 | SlogP: -3.2821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130031 | Sterimol/B1: 2.15028 | Sterimol/B2: 5.64196 | Sterimol/B3: 5.92649 | |||
| Sterimol/B4: 6.71515 | Sterimol/L: 13.5992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.777 | Positive charged surface: 495.212 | Negative charged surface: 119.566 | Volume: 381.375 | |||
| Hydrophobic surface: 404.987 | Hydrophilic surface: 209.79 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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