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| SMILES: | s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)c1n[nH]c(c1)-c1ccccc1O |
| InChI: | InChI=1/C21H22N4O3S/c1-2-22-20(28)18-13-8-4-6-10-17(13)29-21(18)23-19(27)15-11-14(24-25-15)12-7-3-5-9-16(12)26/h3,5,7,9,11,26H,2,4,6,8,10H2,1H3,(H,22,28)(H,23,27)(H,24,25) |
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Potential Energy Epot(MMFF94)=85.6574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.498 g/mol | logS: -5.50422 | SlogP: 3.72454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0219265 | Sterimol/B1: 2.42169 | Sterimol/B2: 2.51612 | Sterimol/B3: 4.55408 | |||
| Sterimol/B4: 10.2546 | Sterimol/L: 19.9005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.825 | Positive charged surface: 439.715 | Negative charged surface: 250.11 | Volume: 378.75 | |||
| Hydrophobic surface: 499.409 | Hydrophilic surface: 190.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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.