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| SMILES: | Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2cccnc2)ccc1C |
| InChI: | InChI=1/C19H22ClN3O3S/c1-14-6-7-17(10-18(14)20)27(25,26)23-9-3-5-16(13-23)19(24)22-12-15-4-2-8-21-11-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,22,24)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.8079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.922 g/mol | logS: -3.18439 | SlogP: 3.02692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118274 | Sterimol/B1: 2.13406 | Sterimol/B2: 4.06277 | Sterimol/B3: 4.58444 | |||
| Sterimol/B4: 9.11809 | Sterimol/L: 16.2289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.758 | Positive charged surface: 389.298 | Negative charged surface: 258.461 | Volume: 366.375 | |||
| Hydrophobic surface: 532.422 | Hydrophilic surface: 115.336 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.