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| SMILES: | s1cccc1C(=O)Nc1c(nc(SCC(=O)N2CCCc3c2cccc3)nc1O)N |
| InChI: | InChI=1/C20H19N5O3S2/c21-17-16(22-18(27)14-8-4-10-29-14)19(28)24-20(23-17)30-11-15(26)25-9-3-6-12-5-1-2-7-13(12)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,27)(H3,21,23,24,28) |
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Potential Energy Epot(MMFF94)=103.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.536 g/mol | logS: -5.94507 | SlogP: 3.14967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0187449 | Sterimol/B1: 2.58412 | Sterimol/B2: 4.09873 | Sterimol/B3: 4.97655 | |||
| Sterimol/B4: 5.27911 | Sterimol/L: 22.1768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.338 | Positive charged surface: 398.692 | Negative charged surface: 297.646 | Volume: 382 | |||
| Hydrophobic surface: 458.221 | Hydrophilic surface: 238.117 | |||||
| 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.