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| SMILES: | S(Cc1ccccc1F)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2 |
| InChI: | InChI=1/C22H25FN4OS/c1-2-19(21(28)25-16-8-4-5-9-16)27-20-13-24-12-11-18(20)26-22(27)29-14-15-7-3-6-10-17(15)23/h3,6-7,10-13,16,19H,2,4-5,8-9,14H2,1H3,(H,25,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.3066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.533 g/mol | logS: -5.78394 | SlogP: 5.2345 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192685 | Sterimol/B1: 2.48101 | Sterimol/B2: 5.41037 | Sterimol/B3: 6.5172 | |||
| Sterimol/B4: 10.2269 | Sterimol/L: 13.6091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.659 | Positive charged surface: 458.624 | Negative charged surface: 226.035 | Volume: 392.125 | |||
| Hydrophobic surface: 594.594 | Hydrophilic surface: 90.065 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.