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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N1CN(C(C)C)C(SC1)=S)c1c cccc1 |
| InChI: | InChI=1/C22H28N4O4S3/c1-12(2)25-10-24(11-32-21(25)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(3,4)33-19(14)26/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,23,27)(H,29,30)/t14-,15+,16+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=173.333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.688 g/mol | logS: -6.11661 | SlogP: 2.414 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0990884 | Sterimol/B1: 2.68362 | Sterimol/B2: 3.36416 | Sterimol/B3: 5.26168 | |||
| Sterimol/B4: 9.03562 | Sterimol/L: 17.8557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.426 | Positive charged surface: 356.301 | Negative charged surface: 330.175 | Volume: 451 | |||
| Hydrophobic surface: 378.922 | Hydrophilic surface: 341.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
