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| SMILES: | s1c2c(nc1-c1ccsc1)C(CC(=O)Nc1cc(O)ccc1)C1(C(C2)C(CO)(C)C(O)C C1)C |
| InChI: | InChI=1/C26H30N2O4S2/c1-25-8-6-21(31)26(2,14-29)20(25)12-19-23(28-24(34-19)15-7-9-33-13-15)18(25)11-22(32)27-16-4-3-5-17(30)10-16/h3-5,7,9-10,13,18,20-21,29-31H,6,8,11-12,14H2,1-2H3,(H,27,32)/t18-,20+,21-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=215.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.668 g/mol | logS: -5.6029 | SlogP: 5.02147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0916881 | Sterimol/B1: 2.36415 | Sterimol/B2: 4.55899 | Sterimol/B3: 6.03686 | |||
| Sterimol/B4: 8.25238 | Sterimol/L: 17.001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.874 | Positive charged surface: 414.826 | Negative charged surface: 303.048 | Volume: 450.5 | |||
| Hydrophobic surface: 520.603 | Hydrophilic surface: 197.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.