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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCC(CC)c1cc2c([nH]cc2)cc1 |
| InChI: | InChI=1/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H3,20,22,23,24,25)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.3598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.453 g/mol | logS: -4.61827 | SlogP: 3.0631 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696533 | Sterimol/B1: 2.45965 | Sterimol/B2: 3.97373 | Sterimol/B3: 4.50173 | |||
| Sterimol/B4: 6.1303 | Sterimol/L: 19.8639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.356 | Positive charged surface: 333.883 | Negative charged surface: 295.697 | Volume: 343.625 | |||
| Hydrophobic surface: 415.39 | Hydrophilic surface: 219.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 3 | 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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