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| SMILES: | s1c2c(nc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccccc1)C(C)C)cccc2 |
| InChI: | InChI=1/C25H26N6O2S2/c1-4-14-31-22(21(16(2)3)28-23(33)17-10-6-5-7-11-17)29-30-25(31)34-15-20(32)27-24-26-18-12-8-9-13-19(18)35-24/h4-13,16,21H,1,14-15H2,2-3H3,(H,28,33)(H,26,27,32)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.655 g/mol | logS: -7.75664 | SlogP: 5.2936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.032652 | Sterimol/B1: 2.36815 | Sterimol/B2: 3.93282 | Sterimol/B3: 5.16568 | |||
| Sterimol/B4: 9.40319 | Sterimol/L: 24.2261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.962 | Positive charged surface: 449.677 | Negative charged surface: 363.285 | Volume: 466.625 | |||
| Hydrophobic surface: 564.66 | Hydrophilic surface: 248.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.