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| SMILES: | S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(=O)NCCCn1cc[nH+]c1 |
| InChI: | InChI=1/C21H24N4O3S/c1-2-25(19-9-4-3-5-10-19)29(27,28)20-11-6-8-18(16-20)21(26)23-12-7-14-24-15-13-22-17-24/h3-6,8-11,13,15-17H,2,7,12,14H2,1H3,(H,23,26)/p+1 |
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Potential Energy Epot(MMFF94)=48.984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.522 g/mol | logS: -4.06559 | SlogP: 2.6039 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046118 | Sterimol/B1: 2.30997 | Sterimol/B2: 2.78397 | Sterimol/B3: 5.71931 | |||
| Sterimol/B4: 7.50919 | Sterimol/L: 20.802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.827 | Positive charged surface: 496.785 | Negative charged surface: 207.043 | Volume: 396.875 | |||
| Hydrophobic surface: 474.901 | Hydrophilic surface: 228.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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
