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| SMILES: | S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)c c1 |
| InChI: | InChI=1/C23H23N5O3S/c1-15-13-16(2)26-23(25-15)28-32(30,31)19-10-8-18(9-11-19)27-22(29)12-7-17-14-24-21-6-4-3-5-20(17)21/h3-6,8-11,13-14,24H,7,12H2,1-2H3,(H,27,29)(H,25,26,28) |
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Potential Energy Epot(MMFF94)=29.0854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.535 g/mol | logS: -5.38138 | SlogP: 3.94681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070207 | Sterimol/B1: 2.20776 | Sterimol/B2: 4.29385 | Sterimol/B3: 5.93253 | |||
| Sterimol/B4: 6.74445 | Sterimol/L: 21.3545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.936 | Positive charged surface: 423.365 | Negative charged surface: 299.974 | Volume: 410.25 | |||
| Hydrophobic surface: 528.056 | Hydrophilic surface: 199.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.