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| SMILES: | S(=O)(=O)(C(CNC(=O)C(=O)NCCCN(C)C)c1occc1)c1ccc(cc1)C |
| InChI: | InChI=1/C20H27N3O5S/c1-15-7-9-16(10-8-15)29(26,27)18(17-6-4-13-28-17)14-22-20(25)19(24)21-11-5-12-23(2)3/h4,6-10,13,18H,5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.518 g/mol | logS: -3.96376 | SlogP: 1.38262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0265349 | Sterimol/B1: 2.37855 | Sterimol/B2: 3.85328 | Sterimol/B3: 3.86252 | |||
| Sterimol/B4: 8.1777 | Sterimol/L: 22.4766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.093 | Positive charged surface: 488.365 | Negative charged surface: 233.728 | Volume: 394.875 | |||
| Hydrophobic surface: 575.785 | Hydrophilic surface: 146.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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
