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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH2+]C1CCCc2c1cccc2 |
| InChI: | InChI=1/C20H25N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-20(24)14-23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-11,19,23H,3,5,7,12-14H2,(H3,21,22,24,25,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.8558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.504 g/mol | logS: -4.25479 | SlogP: 1.05334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0195167 | Sterimol/B1: 2.6457 | Sterimol/B2: 3.03687 | Sterimol/B3: 3.34159 | |||
| Sterimol/B4: 7.33864 | Sterimol/L: 20.9855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.429 | Positive charged surface: 402.628 | Negative charged surface: 275.801 | Volume: 368.125 | |||
| Hydrophobic surface: 507.006 | Hydrophilic surface: 171.423 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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