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| SMILES: | ClC(C(NC(=O)C1[NH+](CC(C1)CCC)C)C1OC(SC)C(O)C(O)C1O)C |
| InChI: | InChI=1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/t9-,10-,11+,12-,13-,14-,15+,16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.8855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.998 g/mol | logS: -3.07016 | SlogP: -0.6077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111399 | Sterimol/B1: 3.86927 | Sterimol/B2: 4.48764 | Sterimol/B3: 4.63059 | |||
| Sterimol/B4: 6.2703 | Sterimol/L: 17.813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.767 | Positive charged surface: 461.153 | Negative charged surface: 206.614 | Volume: 400.875 | |||
| Hydrophobic surface: 399.59 | Hydrophilic surface: 268.177 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| 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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