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| SMILES: | S1CN(CN(C(C)C)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(=O)[O-])c1c cc(O)cc1 |
| InChI: | InChI=1/C22H26N4O5S3/c1-11(2)25-9-24(10-34-22(25)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(3)8-33-20(15)26/h4-7,11,15,17,20,27H,8-10H2,1-3H3,(H,23,28)(H,30,31)/p-1/t15-,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.8265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 521.663 g/mol | logS: -5.94901 | SlogP: 0.9117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0756515 | Sterimol/B1: 2.83069 | Sterimol/B2: 5.24234 | Sterimol/B3: 6.47226 | |||
| Sterimol/B4: 6.63157 | Sterimol/L: 18.014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.04 | Positive charged surface: 354.28 | Negative charged surface: 364.958 | Volume: 457 | |||
| Hydrophobic surface: 374.239 | Hydrophilic surface: 376.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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