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| SMILES: | s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C25H26N2O5S2/c1-3-32-25(29)22-19-9-5-7-11-21(19)33-24(22)26-23(28)18-8-4-6-10-20(18)27-34(30,31)17-14-12-16(2)13-15-17/h4,6,8,10,12-15,27H,3,5,7,9,11H2,1-2H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=102.083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.624 g/mol | logS: -7.25339 | SlogP: 5.16506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128997 | Sterimol/B1: 2.32549 | Sterimol/B2: 4.79201 | Sterimol/B3: 5.44766 | |||
| Sterimol/B4: 10.3571 | Sterimol/L: 16.8135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.502 | Positive charged surface: 462.879 | Negative charged surface: 311.623 | Volume: 446.5 | |||
| Hydrophobic surface: 629.07 | Hydrophilic surface: 145.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.