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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1c(cc(cc1C)C)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H25N3O3S/c1-15-13-16(2)21(17(3)14-15)25-23(27)19-9-6-12-26(19)30(28,29)20-10-4-7-18-8-5-11-24-22(18)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3,(H,25,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=114.963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -5.23065 | SlogP: 3.95186 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127458 | Sterimol/B1: 2.88409 | Sterimol/B2: 4.52403 | Sterimol/B3: 5.83684 | |||
| Sterimol/B4: 6.391 | Sterimol/L: 17.2112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.035 | Positive charged surface: 393.773 | Negative charged surface: 251.087 | Volume: 397.25 | |||
| Hydrophobic surface: 583.994 | Hydrophilic surface: 66.041 | |||||
| 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.