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| SMILES: | S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NC(C)c2ccccc2)cc1 |
| InChI: | InChI=1/C23H30N2O4S/c1-17-15-21(30(27,28)25-20-11-7-4-8-12-20)13-14-22(17)29-16-23(26)24-18(2)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,18,20,25H,4,7-8,11-12,16H2,1-2H3,(H,24,26)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.9946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.569 g/mol | logS: -5.17253 | SlogP: 3.95772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0548657 | Sterimol/B1: 2.34919 | Sterimol/B2: 2.76687 | Sterimol/B3: 5.59357 | |||
| Sterimol/B4: 9.79945 | Sterimol/L: 18.6744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.048 | Positive charged surface: 467.809 | Negative charged surface: 278.239 | Volume: 412.875 | |||
| Hydrophobic surface: 608.713 | Hydrophilic surface: 137.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.