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| SMILES: | s1c2c(nc1-c1ccc(OCC(=O)Nc3sc4c(CCCC4)c3C(OCC)=O)cc1)cccc2 |
| InChI: | InChI=1/C26H24N2O4S2/c1-2-31-26(30)23-18-7-3-5-9-20(18)33-25(23)28-22(29)15-32-17-13-11-16(12-14-17)24-27-19-8-4-6-10-21(19)34-24/h4,6,8,10-14H,2-3,5,7,9,15H2,1H3,(H,28,29) |
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Potential Energy Epot(MMFF94)=116.737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.62 g/mol | logS: -8.56522 | SlogP: 6.09774 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0106853 | Sterimol/B1: 2.10774 | Sterimol/B2: 2.53056 | Sterimol/B3: 4.74317 | |||
| Sterimol/B4: 10.0291 | Sterimol/L: 24.6003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.657 | Positive charged surface: 491.85 | Negative charged surface: 317.807 | Volume: 452.25 | |||
| Hydrophobic surface: 682.447 | Hydrophilic surface: 127.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.