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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CC\[NH+]=C\C1CCC\C(=C\c2ccccc2)\ C1=O |
| InChI: | InChI=1/C22H23N2O3S/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,(H-,23,26,27)/q-1/p+1/b19-15-,24-16+/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.9313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.511 g/mol | logS: -4.89273 | SlogP: 1.80487 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0525408 | Sterimol/B1: 2.50799 | Sterimol/B2: 3.3275 | Sterimol/B3: 4.20578 | |||
| Sterimol/B4: 9.90297 | Sterimol/L: 18.4368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.939 | Positive charged surface: 420.451 | Negative charged surface: 279.488 | Volume: 380.375 | |||
| Hydrophobic surface: 569.723 | Hydrophilic surface: 130.216 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 3 | 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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