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| SMILES: | s1cc(c2c1N=C(SC(C(=O)NCCC=1CCCCC=1)C)NC2=O)-c1ccccc1 |
| InChI: | InChI=1/C23H25N3O2S2/c1-15(20(27)24-13-12-16-8-4-2-5-9-16)30-23-25-21(28)19-18(14-29-22(19)26-23)17-10-6-3-7-11-17/h3,6-8,10-11,14-15H,2,4-5,9,12-13H2,1H3,(H,24,27)(H,25,26,28)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.2348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.604 g/mol | logS: -8.09781 | SlogP: 5.2744 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0251958 | Sterimol/B1: 2.55388 | Sterimol/B2: 3.20191 | Sterimol/B3: 4.88905 | |||
| Sterimol/B4: 5.30122 | Sterimol/L: 24.0417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.177 | Positive charged surface: 438.494 | Negative charged surface: 297.683 | Volume: 412.75 | |||
| Hydrophobic surface: 569.224 | Hydrophilic surface: 166.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.