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| SMILES: | s1cccc1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=S)NCC1OCCC1 |
| InChI: | InChI=1/C23H27N3O3S2/c1-2-28-18-7-8-21-16(12-18)11-17(22(27)25-21)14-26(15-20-6-4-10-31-20)23(30)24-13-19-5-3-9-29-19/h4,6-8,10-12,19H,2-3,5,9,13-15H2,1H3,(H,24,30)(H,25,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.6776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.619 g/mol | logS: -6.23334 | SlogP: 4.3044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0463508 | Sterimol/B1: 3.53454 | Sterimol/B2: 3.89149 | Sterimol/B3: 4.20183 | |||
| Sterimol/B4: 9.30288 | Sterimol/L: 19.3482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.89 | Positive charged surface: 470.232 | Negative charged surface: 270.658 | Volume: 426 | |||
| Hydrophobic surface: 590.885 | Hydrophilic surface: 150.005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.