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| SMILES: | S1CN(CN(C(C)C)C1=S)C(C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O)c1ccc( 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)/t15-,17+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=145.268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.671 g/mol | logS: -5.68856 | SlogP: 2.2464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465081 | Sterimol/B1: 3.55883 | Sterimol/B2: 4.19677 | Sterimol/B3: 5.06203 | |||
| Sterimol/B4: 7.63205 | Sterimol/L: 18.9398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.478 | Positive charged surface: 401.246 | Negative charged surface: 325.588 | Volume: 449.25 | |||
| Hydrophobic surface: 364.263 | Hydrophilic surface: 388.215 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
