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| SMILES: | S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCc1cccnc1 |
| InChI: | InChI=1/C19H25N3O3S/c1-15(2)12-22-26(24,25)18-8-5-16(6-9-18)7-10-19(23)21-14-17-4-3-11-20-13-17/h3-6,8-9,11,13,15,22H,7,10,12,14H2,1-2H3,(H,21,23) |
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Potential Energy Epot(MMFF94)=22.3782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.493 g/mol | logS: -2.55289 | SlogP: 2.53127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442661 | Sterimol/B1: 2.18189 | Sterimol/B2: 3.83833 | Sterimol/B3: 5.32528 | |||
| Sterimol/B4: 5.77284 | Sterimol/L: 21.5093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.705 | Positive charged surface: 443.446 | Negative charged surface: 238.259 | Volume: 361 | |||
| Hydrophobic surface: 494.12 | Hydrophilic surface: 187.585 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.