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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N1CN(CCC)C(SC1)=S)c1 ccccc1 |
| InChI: | InChI=1/C22H28N4O4S3/c1-4-10-24-11-25(12-32-21(24)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(2,3)33-19(14)26/h5-9,14-16,19H,4,10-12H2,1-3H3,(H,23,27)(H,29,30)/p-1/t14-,15-,16+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.68 g/mol | logS: -6.25162 | SlogP: 1.0809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949086 | Sterimol/B1: 3.50585 | Sterimol/B2: 5.54826 | Sterimol/B3: 5.78916 | |||
| Sterimol/B4: 7.27653 | Sterimol/L: 18.598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.514 | Positive charged surface: 370.183 | Negative charged surface: 360.502 | Volume: 453.125 | |||
| Hydrophobic surface: 431.47 | Hydrophilic surface: 330.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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