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| SMILES: | s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)C(=O)C1CC=CCC1C(=O)Nc1cccnc1)C |
| InChI: | InChI=1/C28H32N6O2S/c1-18-30-25(24-22-10-4-5-11-23(22)37-27(24)31-18)33-13-15-34(16-14-33)28(36)21-9-3-2-8-20(21)26(35)32-19-7-6-12-29-17-19/h2-3,6-7,12,17,20-21H,4-5,8-11,13-16H2,1H3,(H,32,35)/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=162.534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.67 g/mol | logS: -4.75761 | SlogP: 4.14316 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132649 | Sterimol/B1: 2.06602 | Sterimol/B2: 3.12123 | Sterimol/B3: 7.19832 | |||
| Sterimol/B4: 10.5405 | Sterimol/L: 18.4249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.058 | Positive charged surface: 573.202 | Negative charged surface: 216.237 | Volume: 485.375 | |||
| Hydrophobic surface: 673.274 | Hydrophilic surface: 119.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.