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| SMILES: | s1c(nnc1NC(=O)C(NC(=O)CC(CC(C)(C)C)C)C(CC)C)-c1ccccc1 |
| InChI: | InChI=1/C23H34N4O2S/c1-7-16(3)19(24-18(28)13-15(2)14-23(4,5)6)20(29)25-22-27-26-21(30-22)17-11-9-8-10-12-17/h8-12,15-16,19H,7,13-14H2,1-6H3,(H,24,28)(H,25,27,29)/t15-,16+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.617 g/mol | logS: -8.92983 | SlogP: 5.1369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411282 | Sterimol/B1: 2.31359 | Sterimol/B2: 2.9588 | Sterimol/B3: 4.9667 | |||
| Sterimol/B4: 7.14413 | Sterimol/L: 23.2976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.472 | Positive charged surface: 449.212 | Negative charged surface: 293.26 | Volume: 430.625 | |||
| Hydrophobic surface: 544.749 | Hydrophilic surface: 197.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.