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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CC\[NH+]=C/C1CCC\C(=C\c2ccccc2)\C1=O |
| InChI: | InChI=1/C22H24N2O3S/c23-28(26,27)21-11-9-17(10-12-21)13-14-24-16-20-8-4-7-19(22(20)25)15-18-5-2-1-3-6-18/h1-3,5-6,9-12,15-16,20H,4,7-8,13-14H2,(H2,23,26,27)/p+1/b19-15-,24-16-/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.519 g/mol | logS: -4.86834 | SlogP: 1.48067 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.123443 | Sterimol/B1: 2.23461 | Sterimol/B2: 3.49893 | Sterimol/B3: 4.79203 | |||
| Sterimol/B4: 7.44012 | Sterimol/L: 16.6358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.508 | Positive charged surface: 402.942 | Negative charged surface: 206.567 | Volume: 387.125 | |||
| Hydrophobic surface: 436.934 | Hydrophilic surface: 172.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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